(3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone

C48H48Cl2F2N16O3S2 — CID 158326557

IUPAC(3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOCn1ccsc1=Nc1cc(Cn2ccnn2)cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)n1.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Cn3ccnn3)cc(Nc3nccs3)n2)CC1
InChIInChI=1S/C25H26ClFN8O2S.C23H22ClFN8OS/c1-37-17-34-11-12-38-25(34)30-22-14-18(15-35-6-5-28-31-35)13-19(29-22)16-32-7-9-33(10-8-32)24(36)20-3-2-4-21(26)23(20)27;24-19-3-1-2-18(21(19)25)22(34)32-9-7-31(8-10-32)15-17-12-16(14-33-6-4-27-30-33)13-20(28-17)29-23-26-5-11-35-23/h2-6,11-14H,7-10,15-17H2,1H3;1-6,11-13H,7-10,14-15H2,(H,26,28,29)
InChIKeyGPMBIZJXLQZVJB-UHFFFAOYSA-N
MW1070.06 g/mol
LogP6.84
Rot. Bonds15

About (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 158326557) has the molecular formula C48H48Cl2F2N16O3S2 and a molecular weight of 1070.06 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID158326557
Molecular FormulaC48H48Cl2F2N16O3S2
Molecular Weight1070.06 g/mol
Exact Mass1068.29
IUPAC Name(3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOCn1ccsc1=Nc1cc(Cn2ccnn2)cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)n1.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Cn3ccnn3)cc(Nc3nccs3)n2)CC1
InChIInChI=1S/C25H26ClFN8O2S.C23H22ClFN8OS/c1-37-17-34-11-12-38-25(34)30-22-14-18(15-35-6-5-28-31-35)13-19(29-22)16-32-7-9-33(10-8-32)24(36)20-3-2-4-21(26)23(20)27;24-19-3-1-2-18(21(19)25)22(34)32-9-7-31(8-10-32)15-17-12-16(14-33-6-4-27-30-33)13-20(28-17)29-23-26-5-11-35-23/h2-6,11-14H,7-10,15-17H2,1H3;1-6,11-13H,7-10,14-15H2,(H,26,28,29)
InChIKeyGPMBIZJXLQZVJB-UHFFFAOYSA-N
XLogP6.84
TPSA185.74 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.06
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(3-Chloro-2-fluorophenyl)-[4-[[4-(1-methyltetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 57562624
(3-Chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-2-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 57562658
(3-Chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 57562671
(3-Chloro-2-fluorophenyl)-[4-[[4-(pyrrolidine-1-carbonyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 57562672
(3-Chloro-2-fluorophenyl)-[4-[[4-(2-methyltetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 57562676
6-((4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl)methyl)-4-(2H-tetrazol-5-yl)-N-thiazol-2-ylpyridin-2-amine
CID 57562683
2-[[(1R,4R)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
CID 57792029
2-[[(1S,4S)-5-(3-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide
CID 87102089
(3-chloro-2-fluorophenyl)-[(1R,4R)-5-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 87537944
1-[2-[[4-(3-Chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]-1-methylimidazolidin-1-ium-2-one
CID 87537973
(3-Chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)pyridin-2-yl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 87538026
(3-Chloro-2-fluorophenyl)-[4-[[4-[(dimethylamino)methyl]-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 87538078

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 158326557) is (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone is COCn1ccsc1=Nc1cc(Cn2ccnn2)cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)n1.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Cn3ccnn3)cc(Nc3nccs3)n2)CC1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is GPMBIZJXLQZVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN8O2S.C23H22ClFN8OS/c1-37-17-34-11-12-38-25(34)30-22-14-18(15-35-6-5-28-31-35)13-19(29-22)16-32-7-9-33(10-8-32)24(36)20-3-2-4-21(26)23(20)27;24-19-3-1-2-18(21(19)25)22(34)32-9-7-31(8-10-32)15-17-12-16(14-33-6-4-27-30-33)13-20(28-17)29-23-26-5-11-35-23/h2-6,11-14H,7-10,15-17H2,1H3;1-6,11-13H,7-10,14-15H2,(H,26,28,29).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 1070.06 g/mol, XLogP of 6.84, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[4-[[6-[[3-(methoxymethyl)-1,3-thiazol-2-ylidene]amino]-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-4-(triazol-1-ylmethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 158326557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).