N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C21H23ClN6OS — CID 21137599

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(N3CCN[C@@H](C)C3)n2)s1
InChIInChI=1S/C21H23ClN6OS/c1-13-5-3-6-15(22)19(13)27-20(29)16-11-24-21(30-16)26-17-7-4-8-18(25-17)28-10-9-23-14(2)12-28/h3-8,11,14,23H,9-10,12H2,1-2H3,(H,27,29)(H,24,25,26)/t14-/m0/s1
InChIKeyOZEHCMCMCZLHSV-AWEZNQCLSA-N
MW442.98 g/mol
LogP4.29
Rot. Bonds5

About N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 21137599) has the molecular formula C21H23ClN6OS and a molecular weight of 442.98 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID21137599
Molecular FormulaC21H23ClN6OS
Molecular Weight442.98 g/mol
Exact Mass442.13
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(N3CCN[C@@H](C)C3)n2)s1
InChIInChI=1S/C21H23ClN6OS/c1-13-5-3-6-15(22)19(13)27-20(29)16-11-24-21(30-16)26-17-7-4-8-18(25-17)28-10-9-23-14(2)12-28/h3-8,11,14,23H,9-10,12H2,1-2H3,(H,27,29)(H,24,25,26)/t14-/m0/s1
InChIKeyOZEHCMCMCZLHSV-AWEZNQCLSA-N
XLogP4.29
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 21137599) is N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(N3CCN[C@@H](C)C3)n2)s1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is OZEHCMCMCZLHSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN6OS/c1-13-5-3-6-15(22)19(13)27-20(29)16-11-24-21(30-16)26-17-7-4-8-18(25-17)28-10-9-23-14(2)12-28/h3-8,11,14,23H,9-10,12H2,1-2H3,(H,27,29)(H,24,25,26)/t14-/m0/s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 442.98 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 21137599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).