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

C30H31N5O3S — CID 88561535

IUPACN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1
InChIInChI=1S/C30H31N5O3S/c1-34(2)23-12-13-24-27(16-23)39-30(32-24)33-28(36)22-6-3-5-21(15-22)25-7-4-14-35(25)29(37)20-10-8-19(9-11-20)26-17-31-18-38-26/h3,5-6,8-11,15,17-18,23,25H,4,7,12-14,16H2,1-2H3,(H,32,33,36)/t23-,25+/m0/s1
InChIKeyZKVZOTXXNBKCPI-UKILVPOCSA-N
MW541.68 g/mol
LogP5.45
Rot. Bonds6

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

N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide (PubChem CID 88561535) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
PubChem CID88561535
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1
InChIInChI=1S/C30H31N5O3S/c1-34(2)23-12-13-24-27(16-23)39-30(32-24)33-28(36)22-6-3-5-21(15-22)25-7-4-14-35(25)29(37)20-10-8-19(9-11-20)26-17-31-18-38-26/h3,5-6,8-11,15,17-18,23,25H,4,7,12-14,16H2,1-2H3,(H,32,33,36)/t23-,25+/m0/s1
InChIKeyZKVZOTXXNBKCPI-UKILVPOCSA-N
XLogP5.45
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]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-[4-(1,3-oxazol-5-yl)benzoyl]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-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide (CID 88561535) is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]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-[4-(1,3-oxazol-5-yl)benzoyl]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-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1.
What is the InChIKey of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The InChIKey is ZKVZOTXXNBKCPI-UKILVPOCSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-34(2)23-12-13-24-27(16-23)39-30(32-24)33-28(36)22-6-3-5-21(15-22)25-7-4-14-35(25)29(37)20-10-8-19(9-11-20)26-17-31-18-38-26/h3,5-6,8-11,15,17-18,23,25H,4,7,12-14,16H2,1-2H3,(H,32,33,36)/t23-,25+/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-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide?
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide has a molecular weight of 541.68 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 88561535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).