benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate

C22H28N2O3S — CID 55837290

IUPACbenzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NC(c1cccs1)C1CCCC1
InChIInChI=1S/C22H28N2O3S/c25-20(24-21(18-10-4-5-11-18)19-12-7-15-28-19)13-6-14-23-22(26)27-16-17-8-2-1-3-9-17/h1-3,7-9,12,15,18,21H,4-6,10-11,13-14,16H2,(H,23,26)(H,24,25)
InChIKeyYMHOPRRDUAYILS-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.80
Rot. Bonds9

About benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate (PubChem CID 55837290) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate
PubChem CID55837290
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Namebenzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NC(c1cccs1)C1CCCC1
InChIInChI=1S/C22H28N2O3S/c25-20(24-21(18-10-4-5-11-18)19-12-7-15-28-19)13-6-14-23-22(26)27-16-17-8-2-1-3-9-17/h1-3,7-9,12,15,18,21H,4-6,10-11,13-14,16H2,(H,23,26)(H,24,25)
InChIKeyYMHOPRRDUAYILS-UHFFFAOYSA-N
XLogP4.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
benzyl N-[4-oxo-4-[[phenyl(pyridin-4-yl)methyl]amino]butyl]carbamate
CID 44765105
benzyl N-[3-[[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]amino]-3-oxopropyl]carbamate
CID 11524775
benzyl N-[4-oxo-4-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butyl]carbamate
CID 55824769
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
N-[(R)-cyclopentyl(thiophen-2-yl)methyl]thiophene-2-carboxamide
CID 39032304
benzyl N-[(3S)-3-amino-4-cyclopentylbutyl]carbamate
CID 141177853
N-[4-[[(R)-cyclohexyl(phenyl)methyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 39594557
benzyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 131198455
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
N-benzyl-1-cyclopentyl-1-thiophen-2-ylmethanamine
CID 43740592

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate (CID 55837290) is benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)NC(c1cccs1)C1CCCC1.
What is the InChIKey of benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate?
The InChIKey is YMHOPRRDUAYILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c25-20(24-21(18-10-4-5-11-18)19-12-7-15-28-19)13-6-14-23-22(26)27-16-17-8-2-1-3-9-17/h1-3,7-9,12,15,18,21H,4-6,10-11,13-14,16H2,(H,23,26)(H,24,25).
What are the key properties of benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate?
benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate has a molecular weight of 400.54 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[cyclopentyl(thiophen-2-yl)methyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55837290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).