N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide

C21H22ClN5O2S — CID 59676917

IUPACN-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
SMILESCC1Cc2sc(C(=O)N[C@H]3CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)nc2CN1
InChIInChI=1S/C21H22ClN5O2S/c1-10-6-18-17(9-23-10)27-21(30-18)20(29)26-15-5-4-14(15)25-19(28)16-8-11-7-12(22)2-3-13(11)24-16/h2-3,7-8,10,14-15,23-24H,4-6,9H2,1H3,(H,25,28)(H,26,29)/t10?,14-,15+/m1/s1
InChIKeyOYXQXYWNFPCSQF-YJWLYOEVSA-N
MW443.96 g/mol
LogP3.00
Rot. Bonds4

About N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide

N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide (PubChem CID 59676917) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
PubChem CID59676917
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC NameN-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
SMILESCC1Cc2sc(C(=O)N[C@H]3CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)nc2CN1
InChIInChI=1S/C21H22ClN5O2S/c1-10-6-18-17(9-23-10)27-21(30-18)20(29)26-15-5-4-14(15)25-19(28)16-8-11-7-12(22)2-3-13(11)24-16/h2-3,7-8,10,14-15,23-24H,4-6,9H2,1H3,(H,25,28)(H,26,29)/t10?,14-,15+/m1/s1
InChIKeyOYXQXYWNFPCSQF-YJWLYOEVSA-N
XLogP3.00
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidin-3-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 142914855
N-[(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclopentyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68978823
N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclopentyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59284703
N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
CID 58822246
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822130
N-[(1S,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide;hydrochloride
CID 67056619
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cycloheptyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68907725
5-acetyl-N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822110
(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 68909325
N-[5-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68548371
N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68907648
N-[5-acetamido-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68545323

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide (CID 59676917) is N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide is CC1Cc2sc(C(=O)N[C@H]3CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)nc2CN1.
What is the InChIKey of N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?
The InChIKey is OYXQXYWNFPCSQF-YJWLYOEVSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-10-6-18-17(9-23-10)27-21(30-18)20(29)26-15-5-4-14(15)25-19(28)16-8-11-7-12(22)2-3-13(11)24-16/h2-3,7-8,10,14-15,23-24H,4-6,9H2,1H3,(H,25,28)(H,26,29)/t10?,14-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide?
N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclobutyl]-6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 59676917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).