3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide

C24H30N8O2S — CID 146563015

IUPAC3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2nc3cc(N4CCCCC4)c(N4C(C(N)=O)=CSC4c4cn[nH]c4)cc3o2)CC1
InChIInChI=1S/C24H30N8O2S/c1-29-7-9-31(10-8-29)24-28-17-11-18(30-5-3-2-4-6-30)19(12-21(17)34-24)32-20(22(25)33)15-35-23(32)16-13-26-27-14-16/h11-15,23H,2-10H2,1H3,(H2,25,33)(H,26,27)
InChIKeyDEQRNNOTIZBXKP-UHFFFAOYSA-N
MW494.63 g/mol
LogP2.87
Rot. Bonds5

About 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide

3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide (PubChem CID 146563015) has the molecular formula C24H30N8O2S and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide
PubChem CID146563015
Molecular FormulaC24H30N8O2S
Molecular Weight494.63 g/mol
Exact Mass494.22
IUPAC Name3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2nc3cc(N4CCCCC4)c(N4C(C(N)=O)=CSC4c4cn[nH]c4)cc3o2)CC1
InChIInChI=1S/C24H30N8O2S/c1-29-7-9-31(10-8-29)24-28-17-11-18(30-5-3-2-4-6-30)19(12-21(17)34-24)32-20(22(25)33)15-35-23(32)16-13-26-27-14-16/h11-15,23H,2-10H2,1H3,(H2,25,33)(H,26,27)
InChIKeyDEQRNNOTIZBXKP-UHFFFAOYSA-N
XLogP2.87
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 126511342
3-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 175918801
2-(azepan-1-yl)-1,3-benzoxazol-6-amine
CID 79891137
N-(2,5-dimorpholin-4-yl-1,3-benzoxazol-6-yl)-5-(1H-pyrazol-4-yl)furan-2-carboxamide
CID 126511290
N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
CID 137371002
3-[2,5-di(piperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridin-6-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide;hydrochloride
CID 175712983
1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
CID 83894123
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446
6-fluoro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
CID 175649082
2-(azocan-1-yl)-1,3-benzoxazol-5-amine
CID 79884635
[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
CID 171335973
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide (CID 146563015) is 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide is CN1CCN(c2nc3cc(N4CCCCC4)c(N4C(C(N)=O)=CSC4c4cn[nH]c4)cc3o2)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide?
The InChIKey is DEQRNNOTIZBXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2S/c1-29-7-9-31(10-8-29)24-28-17-11-18(30-5-3-2-4-6-30)19(12-21(17)34-24)32-20(22(25)33)15-35-23(32)16-13-26-27-14-16/h11-15,23H,2-10H2,1H3,(H2,25,33)(H,26,27).
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide?
3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide has a molecular weight of 494.63 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)-5-piperidin-1-yl-1,3-benzoxazol-6-yl]-2-(1H-pyrazol-4-yl)-2H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 146563015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).