N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide

C30H33N7O2S — CID 88561634

IUPACN-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cc(-c5ccncc5)n[nH]4)c3)sc2C1
InChIInChI=1S/C30H33N7O2S/c1-2-12-32-22-8-9-23-27(17-22)40-30(33-23)34-28(38)21-6-3-5-20(16-21)26-7-4-15-37(26)29(39)25-18-24(35-36-25)19-10-13-31-14-11-19/h3,5-6,10-11,13-14,16,18,22,26,32H,2,4,7-9,12,15,17H2,1H3,(H,35,36)(H,33,34,38)/t22-,26+/m0/s1
InChIKeyPKJHMBUQXDVZBM-BKMJKUGQSA-N
MW555.71 g/mol
LogP5.01
Rot. Bonds8

About N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide

N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide (PubChem CID 88561634) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide
PubChem CID88561634
Molecular FormulaC30H33N7O2S
Molecular Weight555.71 g/mol
Exact Mass555.24
IUPAC NameN-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cc(-c5ccncc5)n[nH]4)c3)sc2C1
InChIInChI=1S/C30H33N7O2S/c1-2-12-32-22-8-9-23-27(17-22)40-30(33-23)34-28(38)21-6-3-5-20(16-21)26-7-4-15-37(26)29(39)25-18-24(35-36-25)19-10-13-31-14-11-19/h3,5-6,10-11,13-14,16,18,22,26,32H,2,4,7-9,12,15,17H2,1H3,(H,35,36)(H,33,34,38)/t22-,26+/m0/s1
InChIKeyPKJHMBUQXDVZBM-BKMJKUGQSA-N
XLogP5.01
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide with MolForge

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Related Compounds

N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[4-(thiadiazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 56598445
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide
CID 56597900
2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid
CID 88585065
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(4-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]benzamide
CID 56598577
N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide
CID 123452871
N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123451481
N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 88561509
(2S)-N-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56598843
3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56597593
2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-[4-[(methylideneamino)methyl]phenyl]pyrrolidine-1-carboxamide
CID 123578067
3-[(2R)-1-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzoyl]pyrrolidin-2-yl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 163654448
N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123828422

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide?
The IUPAC name of N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide (CID 88561634) is N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide.
What is the SMILES notation for N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide?
The canonical SMILES for N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide is CCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cc(-c5ccncc5)n[nH]4)c3)sc2C1.
What is the InChIKey of N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide?
The InChIKey is PKJHMBUQXDVZBM-BKMJKUGQSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-2-12-32-22-8-9-23-27(17-22)40-30(33-23)34-28(38)21-6-3-5-20(16-21)26-7-4-15-37(26)29(39)25-18-24(35-36-25)19-10-13-31-14-11-19/h3,5-6,10-11,13-14,16,18,22,26,32H,2,4,7-9,12,15,17H2,1H3,(H,35,36)(H,33,34,38)/t22-,26+/m0/s1.
What are the key properties of N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide?
N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide has a molecular weight of 555.71 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 88561634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).