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

C20H20ClN5OS — CID 118204293

IUPACN-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide
SMILESCc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CCC3)cc2Cl)cn1
InChIInChI=1S/C20H20ClN5OS/c1-12-5-6-15(11-23-12)25-18-16(21)9-14(10-24-18)17(13-3-2-4-13)26-19(27)20-22-7-8-28-20/h5-11,13,17H,2-4H2,1H3,(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeySCHCEXMOLBCSMV-QGZVFWFLSA-N
MW413.93 g/mol
LogP4.91
Rot. Bonds6

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

N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide (PubChem CID 118204293) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide
PubChem CID118204293
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC NameN-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide
SMILESCc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CCC3)cc2Cl)cn1
InChIInChI=1S/C20H20ClN5OS/c1-12-5-6-15(11-23-12)25-18-16(21)9-14(10-24-18)17(13-3-2-4-13)26-19(27)20-22-7-8-28-20/h5-11,13,17H,2-4H2,1H3,(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeySCHCEXMOLBCSMV-QGZVFWFLSA-N
XLogP4.91
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.91
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]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide (CID 118204293) is N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide is Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CCC3)cc2Cl)cn1.
What is the InChIKey of N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide?
The InChIKey is SCHCEXMOLBCSMV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c1-12-5-6-15(11-23-12)25-18-16(21)9-14(10-24-18)17(13-3-2-4-13)26-19(27)20-22-7-8-28-20/h5-11,13,17H,2-4H2,1H3,(H,24,25)(H,26,27)/t17-/m1/s1.
What are the key properties of N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide?
N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 4.91, 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]-cyclobutylmethyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118204293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).