(2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate

C41H56N8O6 — CID 158835646

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)CC1.O=C(NC1CCNCC1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C23H32N4O4.C18H24N4O2/c1-23(2,3)31-22(29)26-14-11-16(12-15-26)24-20(28)18-9-6-7-13-27(18)21-25-17-8-4-5-10-19(17)30-21;23-17(20-13-8-10-19-11-9-13)15-6-3-4-12-22(15)18-21-14-5-1-2-7-16(14)24-18/h4-5,8,10,16,18H,6-7,9,11-15H2,1-3H3,(H,24,28);1-2,5,7,13,15,19H,3-4,6,8-12H2,(H,20,23)/t18-;15-/m00/s1
InChIKeyIXPDYNYKOJQZFR-OSTUKCPISA-N
MW756.95 g/mol
LogP5.76
Rot. Bonds6

About (2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate

(2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 158835646) has the molecular formula C41H56N8O6 and a molecular weight of 756.95 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID158835646
Molecular FormulaC41H56N8O6
Molecular Weight756.95 g/mol
Exact Mass756.43
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)CC1.O=C(NC1CCNCC1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C23H32N4O4.C18H24N4O2/c1-23(2,3)31-22(29)26-14-11-16(12-15-26)24-20(28)18-9-6-7-13-27(18)21-25-17-8-4-5-10-19(17)30-21;23-17(20-13-8-10-19-11-9-13)15-6-3-4-12-22(15)18-21-14-5-1-2-7-16(14)24-18/h4-5,8,10,16,18H,6-7,9,11-15H2,1-3H3,(H,24,28);1-2,5,7,13,15,19H,3-4,6,8-12H2,(H,20,23)/t18-;15-/m00/s1
InChIKeyIXPDYNYKOJQZFR-OSTUKCPISA-N
XLogP5.76
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate 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-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate (CID 158835646) is (2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CCCCN2c2nc3ccccc3o2)CC1.O=C(NC1CCNCC1)[C@@H]1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IXPDYNYKOJQZFR-OSTUKCPISA-N. The full InChI is InChI=1S/C23H32N4O4.C18H24N4O2/c1-23(2,3)31-22(29)26-14-11-16(12-15-26)24-20(28)18-9-6-7-13-27(18)21-25-17-8-4-5-10-19(17)30-21;23-17(20-13-8-10-19-11-9-13)15-6-3-4-12-22(15)18-21-14-5-1-2-7-16(14)24-18/h4-5,8,10,16,18H,6-7,9,11-15H2,1-3H3,(H,24,28);1-2,5,7,13,15,19H,3-4,6,8-12H2,(H,20,23)/t18-;15-/m00/s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate?
(2S)-1-(1,3-benzoxazol-2-yl)-N-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 756.95 g/mol, XLogP of 5.76, 6 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-piperidin-4-ylpiperidine-2-carboxamide;tert-butyl 4-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 158835646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).