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

C31H38N4O3S — CID 44815659

IUPAC[1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCCC2)s1
InChIInChI=1S/C31H38N4O3S/c1-33(30(36)29-14-13-26(39-29)23-35-17-7-8-18-35)21-22-34-19-15-25(16-20-34)38-31(37)32-28-12-6-5-11-27(28)24-9-3-2-4-10-24/h2-6,9-14,25H,7-8,15-23H2,1H3,(H,32,37)
InChIKeyKLBJWCUEYFKDJN-UHFFFAOYSA-N
MW546.74 g/mol
LogP5.80
Rot. Bonds9

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

[1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 44815659) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is [1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID44815659
Molecular FormulaC31H38N4O3S
Molecular Weight546.74 g/mol
Exact Mass546.27
IUPAC Name[1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCCC2)s1
InChIInChI=1S/C31H38N4O3S/c1-33(30(36)29-14-13-26(39-29)23-35-17-7-8-18-35)21-22-34-19-15-25(16-20-34)38-31(37)32-28-12-6-5-11-27(28)24-9-3-2-4-10-24/h2-6,9-14,25H,7-8,15-23H2,1H3,(H,32,37)
InChIKeyKLBJWCUEYFKDJN-UHFFFAOYSA-N
XLogP5.80
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 44815659) is [1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCCC2)s1.
What is the InChIKey of [1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is KLBJWCUEYFKDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-33(30(36)29-14-13-26(39-29)23-35-17-7-8-18-35)21-22-34-19-15-25(16-20-34)38-31(37)32-28-12-6-5-11-27(28)24-9-3-2-4-10-24/h2-6,9-14,25H,7-8,15-23H2,1H3,(H,32,37).
What are the key properties of [1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 546.74 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[methyl-[5-(pyrrolidin-1-ylmethyl)thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 44815659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).