[1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C32H40N4O4S — CID 66851445

IUPAC[1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC1CC(O)CCN1Cc1ccc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)s1
InChIInChI=1S/C32H40N4O4S/c1-23-21-25(37)13-19-36(23)22-27-11-12-30(41-27)31(38)33-16-20-35-17-14-26(15-18-35)40-32(39)34-29-10-6-5-9-28(29)24-7-3-2-4-8-24/h2-12,23,25-26,37H,13-22H2,1H3,(H,33,38)(H,34,39)
InChIKeyWAGYWYLOQIDGRP-UHFFFAOYSA-N
MW576.76 g/mol
LogP5.20
Rot. Bonds9

About [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66851445) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID66851445
Molecular FormulaC32H40N4O4S
Molecular Weight576.76 g/mol
Exact Mass576.28
IUPAC Name[1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC1CC(O)CCN1Cc1ccc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)s1
InChIInChI=1S/C32H40N4O4S/c1-23-21-25(37)13-19-36(23)22-27-11-12-30(41-27)31(38)33-16-20-35-17-14-26(15-18-35)40-32(39)34-29-10-6-5-9-28(29)24-7-3-2-4-8-24/h2-12,23,25-26,37H,13-22H2,1H3,(H,33,38)(H,34,39)
InChIKeyWAGYWYLOQIDGRP-UHFFFAOYSA-N
XLogP5.20
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66851445) is [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CC1CC(O)CCN1Cc1ccc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)s1.
What is the InChIKey of [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is WAGYWYLOQIDGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-23-21-25(37)13-19-36(23)22-27-11-12-30(41-27)31(38)33-16-20-35-17-14-26(15-18-35)40-32(39)34-29-10-6-5-9-28(29)24-7-3-2-4-8-24/h2-12,23,25-26,37H,13-22H2,1H3,(H,33,38)(H,34,39).
What are the key properties of [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 576.76 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[5-[(4-hydroxy-2-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66851445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).