(2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

C31H42N6O4S2 — CID 87541899

IUPAC(2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
SMILESC[C@@H]1CN(c2ccc3nc(NC(=O)[C@H](CC4CCCC4)c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)sc3n2)C[C@H](C)O1
InChIInChI=1S/C31H42N6O4S2/c1-21-19-36(20-22(2)41-21)28-13-12-27-30(33-28)42-31(32-27)34-29(38)26(18-23-6-4-5-7-23)24-8-10-25(11-9-24)43(39,40)37-16-14-35(3)15-17-37/h8-13,21-23,26H,4-7,14-20H2,1-3H3,(H,32,34,38)/t21-,22+,26-/m1/s1
InChIKeyARWSPCCFVOQUIZ-TVZXLZGTSA-N
MW626.85 g/mol
LogP4.54
Rot. Bonds8

About (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

(2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (PubChem CID 87541899) has the molecular formula C31H42N6O4S2 and a molecular weight of 626.85 g/mol. Its IUPAC name is (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.

Molecular Properties

Compound Name(2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
PubChem CID87541899
Molecular FormulaC31H42N6O4S2
Molecular Weight626.85 g/mol
Exact Mass626.27
IUPAC Name(2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
SMILESC[C@@H]1CN(c2ccc3nc(NC(=O)[C@H](CC4CCCC4)c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)sc3n2)C[C@H](C)O1
InChIInChI=1S/C31H42N6O4S2/c1-21-19-36(20-22(2)41-21)28-13-12-27-30(33-28)42-31(32-27)34-29(38)26(18-23-6-4-5-7-23)24-8-10-25(11-9-24)43(39,40)37-16-14-35(3)15-17-37/h8-13,21-23,26H,4-7,14-20H2,1-3H3,(H,32,34,38)/t21-,22+,26-/m1/s1
InChIKeyARWSPCCFVOQUIZ-TVZXLZGTSA-N
XLogP4.54
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide with MolForge

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Related Compounds

(2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541932
(2R)-3-cyclopentyl-2-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)sulfonyl]phenyl]-N-[5-(4-methylpiperazin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]propanamide
CID 87542027
(2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541958
(2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541743
2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide
CID 91604094
sodium;1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydroxide
CID 160976378
3-cyclopentyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
CID 11563619
(2R)-4-[4-[3-cyclopentyl-1-oxo-1-[(5-pyridin-2-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]propan-2-yl]phenyl]sulfonyl-1-methylpiperazine-2-carboxylic acid
CID 87541751
3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 141167514
4-[4-[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpiperazin-1-yl]-4-oxobutanoic acid
CID 87541276
1-[4-[3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 11656962
3-cyclopentyl-2-[4-[cyclopropyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
CID 11642856

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?
The IUPAC name of (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (CID 87541899) is (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.
What is the SMILES notation for (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?
The canonical SMILES for (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is C[C@@H]1CN(c2ccc3nc(NC(=O)[C@H](CC4CCCC4)c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)sc3n2)C[C@H](C)O1.
What is the InChIKey of (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?
The InChIKey is ARWSPCCFVOQUIZ-TVZXLZGTSA-N. The full InChI is InChI=1S/C31H42N6O4S2/c1-21-19-36(20-22(2)41-21)28-13-12-27-30(33-28)42-31(32-27)34-29(38)26(18-23-6-4-5-7-23)24-8-10-25(11-9-24)43(39,40)37-16-14-35(3)15-17-37/h8-13,21-23,26H,4-7,14-20H2,1-3H3,(H,32,34,38)/t21-,22+,26-/m1/s1.
What are the key properties of (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?
(2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide has a molecular weight of 626.85 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopentyl-N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is sourced from PubChem (CID 87541899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).