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

C29H30N6O2S2 — CID 88591175

IUPACN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5cccnc5)n4)c3)sc2C1
InChIInChI=1S/C29H30N6O2S2/c1-34(2)21-10-11-22-25(15-21)39-29(32-22)33-26(36)19-7-3-6-18(14-19)24-9-5-13-35(24)28(37)23-17-38-27(31-23)20-8-4-12-30-16-20/h3-4,6-8,12,14,16-17,21,24H,5,9-11,13,15H2,1-2H3,(H,32,33,36)/t21-,24+/m0/s1
InChIKeyQMHPRUDVMNZQSE-XUZZJYLKSA-N
MW558.73 g/mol
LogP5.31
Rot. Bonds6

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

N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide (PubChem CID 88591175) has the molecular formula C29H30N6O2S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
PubChem CID88591175
Molecular FormulaC29H30N6O2S2
Molecular Weight558.73 g/mol
Exact Mass558.19
IUPAC NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5cccnc5)n4)c3)sc2C1
InChIInChI=1S/C29H30N6O2S2/c1-34(2)21-10-11-22-25(15-21)39-29(32-22)33-26(36)19-7-3-6-18(14-19)24-9-5-13-35(24)28(37)23-17-38-27(31-23)20-8-4-12-30-16-20/h3-4,6-8,12,14,16-17,21,24H,5,9-11,13,15H2,1-2H3,(H,32,33,36)/t21-,24+/m0/s1
InChIKeyQMHPRUDVMNZQSE-XUZZJYLKSA-N
XLogP5.31
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide?
The IUPAC name of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide (CID 88591175) is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide.
What is the SMILES notation for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide?
The canonical SMILES for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5cccnc5)n4)c3)sc2C1.
What is the InChIKey of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide?
The InChIKey is QMHPRUDVMNZQSE-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H30N6O2S2/c1-34(2)21-10-11-22-25(15-21)39-29(32-22)33-26(36)19-7-3-6-18(14-19)24-9-5-13-35(24)28(37)23-17-38-27(31-23)20-8-4-12-30-16-20/h3-4,6-8,12,14,16-17,21,24H,5,9-11,13,15H2,1-2H3,(H,32,33,36)/t21-,24+/m0/s1.
What are the key properties of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide?
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide has a molecular weight of 558.73 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 88591175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).