[5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

C21H21Cl2N5OS — CID 133080583

IUPAC[5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1
InChIInChI=1S/C21H21Cl2N5OS/c1-24-21-26-19(13-30-21)18-10-16(17(23)11-25-18)20(29)28-8-6-27(7-9-28)12-14-2-4-15(22)5-3-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,24,26)
InChIKeyMVXAYIXYYOVALX-UHFFFAOYSA-N
MW462.41 g/mol
LogP4.51
Rot. Bonds5

About [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

[5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 133080583) has the molecular formula C21H21Cl2N5OS and a molecular weight of 462.41 g/mol. Its IUPAC name is [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID133080583
Molecular FormulaC21H21Cl2N5OS
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC Name[5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1
InChIInChI=1S/C21H21Cl2N5OS/c1-24-21-26-19(13-30-21)18-10-16(17(23)11-25-18)20(29)28-8-6-27(7-9-28)12-14-2-4-15(22)5-3-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,24,26)
InChIKeyMVXAYIXYYOVALX-UHFFFAOYSA-N
XLogP4.51
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Pyridinecarboxamide, N-(4-(4-chlorophenyl)-2-thiazolyl)-
CID 684716
(3,4-Dichlorophenyl)-[4-fluoro-4-[[[6-(1,3-thiazol-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10743303
(3,4-Dichlorophenyl)-[4-[[[6-(1,3-thiazol-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10813865
N-(2-aminoethyl)-5-{2-[(3-chloropyridin-2-yl)amino]-1,3-thiazol-5-yl}nicotinamide
CID 57867490
(3-fluorophenyl)-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862157
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 1358652
4-acetamido-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide
CID 2460890
4-chloro-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3462248
3-Chloro-N-(4-pyridin-2-yl-thiazol-2-yl)-benzamide
CID 3534313
N-(4-(4-chlorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11661454
(3-Chloro-2-fluorophenyl)(4-((6-(thiazol-2-ylamino)pyridin-2-yl)methyl)piperazin-1-yl)methanone
CID 11676373
N-[5-[(4-chloro-2-fluorophenyl)methylsulfonyl]-4-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 54670222

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 133080583) is [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1.
What is the InChIKey of [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is MVXAYIXYYOVALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5OS/c1-24-21-26-19(13-30-21)18-10-16(17(23)11-25-18)20(29)28-8-6-27(7-9-28)12-14-2-4-15(22)5-3-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,24,26).
What are the key properties of [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
[5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 462.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]-4-pyridinyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 133080583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).