3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C31H36N4O4S — CID 88561629

IUPAC3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1C
InChIInChI=1S/C31H36N4O4S/c1-20-17-23(8-11-27(20)38-2)30(37)35-12-4-7-26(35)21-5-3-6-22(18-21)29(36)33-31-32-25-10-9-24(19-28(25)40-31)34-13-15-39-16-14-34/h3,5-6,8,11,17-18,24,26H,4,7,9-10,12-16,19H2,1-2H3,(H,32,33,36)/t24-,26+/m0/s1
InChIKeyRJYYFRDVKYGGJW-AZGAKELHSA-N
MW560.72 g/mol
LogP4.88
Rot. Bonds6

About 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 88561629) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID88561629
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC Name3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1C
InChIInChI=1S/C31H36N4O4S/c1-20-17-23(8-11-27(20)38-2)30(37)35-12-4-7-26(35)21-5-3-6-22(18-21)29(36)33-31-32-25-10-9-24(19-28(25)40-31)34-13-15-39-16-14-34/h3,5-6,8,11,17-18,24,26H,4,7,9-10,12-16,19H2,1-2H3,(H,32,33,36)/t24-,26+/m0/s1
InChIKeyRJYYFRDVKYGGJW-AZGAKELHSA-N
XLogP4.88
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 88561629) is 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1C.
What is the InChIKey of 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is RJYYFRDVKYGGJW-AZGAKELHSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-20-17-23(8-11-27(20)38-2)30(37)35-12-4-7-26(35)21-5-3-6-22(18-21)29(36)33-31-32-25-10-9-24(19-28(25)40-31)34-13-15-39-16-14-34/h3,5-6,8,11,17-18,24,26H,4,7,9-10,12-16,19H2,1-2H3,(H,32,33,36)/t24-,26+/m0/s1.
What are the key properties of 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 560.72 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 88561629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).