N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C24H38N4O3S — CID 23768567

IUPACN-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNCCNC(=O)C1CC(N(CC2CCCCC2)CC2CCCO2)CN1C(=O)c1cccs1
InChIInChI=1S/C24H38N4O3S/c25-10-11-26-23(29)21-14-19(16-28(21)24(30)22-9-5-13-32-22)27(17-20-8-4-12-31-20)15-18-6-2-1-3-7-18/h5,9,13,18-21H,1-4,6-8,10-12,14-17,25H2,(H,26,29)
InChIKeyBRKAFIVCTGGTNS-UHFFFAOYSA-N
MW462.66 g/mol
LogP2.47
Rot. Bonds9

About N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23768567) has the molecular formula C24H38N4O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23768567
Molecular FormulaC24H38N4O3S
Molecular Weight462.66 g/mol
Exact Mass462.27
IUPAC NameN-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNCCNC(=O)C1CC(N(CC2CCCCC2)CC2CCCO2)CN1C(=O)c1cccs1
InChIInChI=1S/C24H38N4O3S/c25-10-11-26-23(29)21-14-19(16-28(21)24(30)22-9-5-13-32-22)27(17-20-8-4-12-31-20)15-18-6-2-1-3-7-18/h5,9,13,18-21H,1-4,6-8,10-12,14-17,25H2,(H,26,29)
InChIKeyBRKAFIVCTGGTNS-UHFFFAOYSA-N
XLogP2.47
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23990374
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527
N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23967393
N-(2-aminoethyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23737421
N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23791721
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 23738249
N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23764765
(2R)-N-(2-aminoethyl)-4-[benzyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23827261
(2R)-N-(4-aminocyclohexyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23933625
N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23966783
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23885279
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23768567) is N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is NCCNC(=O)C1CC(N(CC2CCCCC2)CC2CCCO2)CN1C(=O)c1cccs1.
What is the InChIKey of N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is BRKAFIVCTGGTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3S/c25-10-11-26-23(29)21-14-19(16-28(21)24(30)22-9-5-13-32-22)27(17-20-8-4-12-31-20)15-18-6-2-1-3-7-18/h5,9,13,18-21H,1-4,6-8,10-12,14-17,25H2,(H,26,29).
What are the key properties of N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 462.66 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[cyclohexylmethyl(oxolan-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23768567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).