(2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate

C47H70N10O6 — CID 158341325

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1CCNC(=O)[C@@H]1CCCCN1c1nc2ccccc2o1.C[C@@H]1CNC[C@H](C)N1CCNC(=O)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C26H39N5O4.C21H31N5O2/c1-18-16-29(25(33)35-26(3,4)5)17-19(2)30(18)15-13-27-23(32)21-11-8-9-14-31(21)24-28-20-10-6-7-12-22(20)34-24;1-15-13-22-14-16(2)25(15)12-10-23-20(27)18-8-5-6-11-26(18)21-24-17-7-3-4-9-19(17)28-21/h6-7,10,12,18-19,21H,8-9,11,13-17H2,1-5H3,(H,27,32);3-4,7,9,15-16,18,22H,5-6,8,10-14H2,1-2H3,(H,23,27)/t18-,19+,21-;15-,16+,18-/m00/s1
InChIKeyGRESFDZETHZRHV-NQVCCEFWSA-N
MW871.14 g/mol
LogP5.62
Rot. Bonds10

About (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate

(2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 158341325) has the molecular formula C47H70N10O6 and a molecular weight of 871.14 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID158341325
Molecular FormulaC47H70N10O6
Molecular Weight871.14 g/mol
Exact Mass870.55
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1CCNC(=O)[C@@H]1CCCCN1c1nc2ccccc2o1.C[C@@H]1CNC[C@H](C)N1CCNC(=O)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C26H39N5O4.C21H31N5O2/c1-18-16-29(25(33)35-26(3,4)5)17-19(2)30(18)15-13-27-23(32)21-11-8-9-14-31(21)24-28-20-10-6-7-12-22(20)34-24;1-15-13-22-14-16(2)25(15)12-10-23-20(27)18-8-5-6-11-26(18)21-24-17-7-3-4-9-19(17)28-21/h6-7,10,12,18-19,21H,8-9,11,13-17H2,1-5H3,(H,27,32);3-4,7,9,15-16,18,22H,5-6,8,10-14H2,1-2H3,(H,23,27)/t18-,19+,21-;15-,16+,18-/m00/s1
InChIKeyGRESFDZETHZRHV-NQVCCEFWSA-N
XLogP5.62
TPSA164.79 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.14
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-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-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate (CID 158341325) is (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1CCNC(=O)[C@@H]1CCCCN1c1nc2ccccc2o1.C[C@@H]1CNC[C@H](C)N1CCNC(=O)[C@@H]1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is GRESFDZETHZRHV-NQVCCEFWSA-N. The full InChI is InChI=1S/C26H39N5O4.C21H31N5O2/c1-18-16-29(25(33)35-26(3,4)5)17-19(2)30(18)15-13-27-23(32)21-11-8-9-14-31(21)24-28-20-10-6-7-12-22(20)34-24;1-15-13-22-14-16(2)25(15)12-10-23-20(27)18-8-5-6-11-26(18)21-24-17-7-3-4-9-19(17)28-21/h6-7,10,12,18-19,21H,8-9,11,13-17H2,1-5H3,(H,27,32);3-4,7,9,15-16,18,22H,5-6,8,10-14H2,1-2H3,(H,23,27)/t18-,19+,21-;15-,16+,18-/m00/s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate?
(2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 871.14 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzoxazol-2-yl)-N-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]piperidine-2-carboxamide;tert-butyl (3R,5S)-4-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carbonyl]amino]ethyl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 158341325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).