N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide

C20H22ClN5OS — CID 118204279

IUPACN-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1nc(C)cs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIInChI=1S/C20H22ClN5OS/c1-4-5-17(26-19(27)20-24-13(3)11-28-20)14-8-16(21)18(23-9-14)25-15-7-6-12(2)22-10-15/h6-11,17H,4-5H2,1-3H3,(H,23,25)(H,26,27)/t17-/m1/s1
InChIKeyNCNPWLYEFJWJGR-QGZVFWFLSA-N
MW415.95 g/mol
LogP5.22
Rot. Bonds7

About N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide

N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 118204279) 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]butyl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide
PubChem CID118204279
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC NameN-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1nc(C)cs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIInChI=1S/C20H22ClN5OS/c1-4-5-17(26-19(27)20-24-13(3)11-28-20)14-8-16(21)18(23-9-14)25-15-7-6-12(2)22-10-15/h6-11,17H,4-5H2,1-3H3,(H,23,25)(H,26,27)/t17-/m1/s1
InChIKeyNCNPWLYEFJWJGR-QGZVFWFLSA-N
XLogP5.22
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.22
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]butyl]-4-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide (CID 118204279) is N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide is CCC[C@@H](NC(=O)c1nc(C)cs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is NCNPWLYEFJWJGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-4-5-17(26-19(27)20-24-13(3)11-28-20)14-8-16(21)18(23-9-14)25-15-7-6-12(2)22-10-15/h6-11,17H,4-5H2,1-3H3,(H,23,25)(H,26,27)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide?
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 5.22, 7 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]butyl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118204279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).