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

C20H22ClN5OS — CID 118204306

IUPACN-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide
SMILESCc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C(C)(C)C)cc2Cl)cn1
InChIInChI=1S/C20H22ClN5OS/c1-12-5-6-14(11-23-12)25-17-15(21)9-13(10-24-17)16(20(2,3)4)26-18(27)19-22-7-8-28-19/h5-11,16H,1-4H3,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyZSBRNBKGSNMERU-INIZCTEOSA-N
MW415.95 g/mol
LogP5.16
Rot. Bonds5

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

N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide (PubChem CID 118204306) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide
PubChem CID118204306
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC NameN-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide
SMILESCc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C(C)(C)C)cc2Cl)cn1
InChIInChI=1S/C20H22ClN5OS/c1-12-5-6-14(11-23-12)25-17-15(21)9-13(10-24-17)16(20(2,3)4)26-18(27)19-22-7-8-28-19/h5-11,16H,1-4H3,(H,24,25)(H,26,27)/t16-/m0/s1
InChIKeyZSBRNBKGSNMERU-INIZCTEOSA-N
XLogP5.16
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide (CID 118204306) is N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide is Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C(C)(C)C)cc2Cl)cn1.
What is the InChIKey of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide?
The InChIKey is ZSBRNBKGSNMERU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-12-5-6-14(11-23-12)25-17-15(21)9-13(10-24-17)16(20(2,3)4)26-18(27)19-22-7-8-28-19/h5-11,16H,1-4H3,(H,24,25)(H,26,27)/t16-/m0/s1.
What are the key properties of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide?
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2,2-dimethylpropyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118204306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).