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

C29H30N6O2S2 — CID 88561715

IUPACN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIInChI=1S/C29H30N6O2S2/c1-34(2)21-8-9-22-25(16-21)39-29(32-22)33-26(36)20-6-3-5-19(15-20)24-7-4-14-35(24)28(37)23-17-38-27(31-23)18-10-12-30-13-11-18/h3,5-6,10-13,15,17,21,24H,4,7-9,14,16H2,1-2H3,(H,32,33,36)/t21-,24+/m0/s1
InChIKeyGQAUXDGBKSBOQH-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-4-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-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide (PubChem CID 88561715) 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-4-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-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
PubChem CID88561715
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-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIInChI=1S/C29H30N6O2S2/c1-34(2)21-8-9-22-25(16-21)39-29(32-22)33-26(36)20-6-3-5-19(15-20)24-7-4-14-35(24)28(37)23-17-38-27(31-23)18-10-12-30-13-11-18/h3,5-6,10-13,15,17,21,24H,4,7-9,14,16H2,1-2H3,(H,32,33,36)/t21-,24+/m0/s1
InChIKeyGQAUXDGBKSBOQH-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-4-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-4-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-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide (CID 88561715) is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-4-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-4-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-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5ccncc5)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-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide?
The InChIKey is GQAUXDGBKSBOQH-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H30N6O2S2/c1-34(2)21-8-9-22-25(16-21)39-29(32-22)33-26(36)20-6-3-5-19(15-20)24-7-4-14-35(24)28(37)23-17-38-27(31-23)18-10-12-30-13-11-18/h3,5-6,10-13,15,17,21,24H,4,7-9,14,16H2,1-2H3,(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-4-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-4-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-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 88561715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).