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

C32H33N5O4S — CID 88591182

IUPACN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESO=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2ccc(-c3cnco3)cc2)c1
InChIInChI=1S/C32H33N5O4S/c38-30(35-32-34-26-11-10-25(18-29(26)42-32)36-13-15-40-16-14-36)24-4-1-3-23(17-24)27-5-2-12-37(27)31(39)22-8-6-21(7-9-22)28-19-33-20-41-28/h1,3-4,6-9,17,19-20,25,27H,2,5,10-16,18H2,(H,34,35,38)/t25-,27+/m0/s1
InChIKeyPNJLEWKKJOUPJD-AHKZPQOWSA-N
MW583.71 g/mol
LogP5.22
Rot. Bonds6

About N-[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-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 88591182) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-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 CID88591182
Molecular FormulaC32H33N5O4S
Molecular Weight583.71 g/mol
Exact Mass583.23
IUPAC NameN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESO=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2ccc(-c3cnco3)cc2)c1
InChIInChI=1S/C32H33N5O4S/c38-30(35-32-34-26-11-10-25(18-29(26)42-32)36-13-15-40-16-14-36)24-4-1-3-23(17-24)27-5-2-12-37(27)31(39)22-8-6-21(7-9-22)28-19-33-20-41-28/h1,3-4,6-9,17,19-20,25,27H,2,5,10-16,18H2,(H,34,35,38)/t25-,27+/m0/s1
InChIKeyPNJLEWKKJOUPJD-AHKZPQOWSA-N
XLogP5.22
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-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 88591182) is N-[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-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 O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2ccc(-c3cnco3)cc2)c1.
What is the InChIKey of N-[(6S)-6-morpholin-4-yl-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 PNJLEWKKJOUPJD-AHKZPQOWSA-N. The full InChI is InChI=1S/C32H33N5O4S/c38-30(35-32-34-26-11-10-25(18-29(26)42-32)36-13-15-40-16-14-36)24-4-1-3-23(17-24)27-5-2-12-37(27)31(39)22-8-6-21(7-9-22)28-19-33-20-41-28/h1,3-4,6-9,17,19-20,25,27H,2,5,10-16,18H2,(H,34,35,38)/t25-,27+/m0/s1.
What are the key properties of N-[(6S)-6-morpholin-4-yl-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-morpholin-4-yl-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 583.71 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-morpholin-4-yl-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 88591182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).