N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide

C21H22ClN5OS — CID 118204307

IUPACN-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide
SMILESCc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CCCC3)cc2Cl)cn1
InChIInChI=1S/C21H22ClN5OS/c1-13-6-7-16(12-24-13)26-19-17(22)10-15(11-25-19)18(14-4-2-3-5-14)27-20(28)21-23-8-9-29-21/h6-12,14,18H,2-5H2,1H3,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyFNGGVFCXCCMXGS-GOSISDBHSA-N
MW427.96 g/mol
LogP5.30
Rot. Bonds6

About N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide

N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide (PubChem CID 118204307) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide
PubChem CID118204307
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC NameN-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide
SMILESCc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CCCC3)cc2Cl)cn1
InChIInChI=1S/C21H22ClN5OS/c1-13-6-7-16(12-24-13)26-19-17(22)10-15(11-25-19)18(14-4-2-3-5-14)27-20(28)21-23-8-9-29-21/h6-12,14,18H,2-5H2,1H3,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyFNGGVFCXCCMXGS-GOSISDBHSA-N
XLogP5.30
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide (CID 118204307) is N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide is Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CCCC3)cc2Cl)cn1.
What is the InChIKey of N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide?
The InChIKey is FNGGVFCXCCMXGS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-13-6-7-16(12-24-13)26-19-17(22)10-15(11-25-19)18(14-4-2-3-5-14)27-20(28)21-23-8-9-29-21/h6-12,14,18H,2-5H2,1H3,(H,25,26)(H,27,28)/t18-/m1/s1.
What are the key properties of N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide?
N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclopentylmethyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118204307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).