(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide

C41H51N9O4 — CID 161206719

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide
SMILESO=C(N[C@H]1CCN(CCc2ccccn2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.O=C(N[C@H]1CCNC1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C24H29N5O2.C17H22N4O2/c30-23(26-19-12-16-28(17-19)15-11-18-7-3-5-13-25-18)21-9-4-6-14-29(21)24-27-20-8-1-2-10-22(20)31-24;22-16(19-12-8-9-18-11-12)14-6-3-4-10-21(14)17-20-13-5-1-2-7-15(13)23-17/h1-3,5,7-8,10,13,19,21H,4,6,9,11-12,14-17H2,(H,26,30);1-2,5,7,12,14,18H,3-4,6,8-11H2,(H,19,22)/t19-,21-;12-,14-/m00/s1
InChIKeyUVRRKUDNBXOMCC-CNBMWIBWSA-N
MW733.92 g/mol
LogP4.68
Rot. Bonds9

About (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide

(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide (PubChem CID 161206719) has the molecular formula C41H51N9O4 and a molecular weight of 733.92 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide
PubChem CID161206719
Molecular FormulaC41H51N9O4
Molecular Weight733.92 g/mol
Exact Mass733.41
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide
SMILESO=C(N[C@H]1CCN(CCc2ccccn2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.O=C(N[C@H]1CCNC1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C24H29N5O2.C17H22N4O2/c30-23(26-19-12-16-28(17-19)15-11-18-7-3-5-13-25-18)21-9-4-6-14-29(21)24-27-20-8-1-2-10-22(20)31-24;22-16(19-12-8-9-18-11-12)14-6-3-4-10-21(14)17-20-13-5-1-2-7-15(13)23-17/h1-3,5,7-8,10,13,19,21H,4,6,9,11-12,14-17H2,(H,26,30);1-2,5,7,12,14,18H,3-4,6,8-11H2,(H,19,22)/t19-,21-;12-,14-/m00/s1
InChIKeyUVRRKUDNBXOMCC-CNBMWIBWSA-N
XLogP4.68
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.92
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide (CID 161206719) is (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide is O=C(N[C@H]1CCN(CCc2ccccn2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.O=C(N[C@H]1CCNC1)[C@@H]1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide?
The InChIKey is UVRRKUDNBXOMCC-CNBMWIBWSA-N. The full InChI is InChI=1S/C24H29N5O2.C17H22N4O2/c30-23(26-19-12-16-28(17-19)15-11-18-7-3-5-13-25-18)21-9-4-6-14-29(21)24-27-20-8-1-2-10-22(20)31-24;22-16(19-12-8-9-18-11-12)14-6-3-4-10-21(14)17-20-13-5-1-2-7-15(13)23-17/h1-3,5,7-8,10,13,19,21H,4,6,9,11-12,14-17H2,(H,26,30);1-2,5,7,12,14,18H,3-4,6,8-11H2,(H,19,22)/t19-,21-;12-,14-/m00/s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide?
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide has a molecular weight of 733.92 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperidine-2-carboxamide;(2S)-1-(1,3-benzoxazol-2-yl)-N-[(3S)-pyrrolidin-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 161206719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).