N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide

C18H22N4O3S2 — CID 40720173

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide
SMILESCC(C)[C@H](NC(=O)CCNS(=O)(=O)c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H22N4O3S2/c1-12(2)17(18-20-13-6-3-4-7-14(13)21-18)22-15(23)9-10-19-27(24,25)16-8-5-11-26-16/h3-8,11-12,17,19H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyXEJRXIHWIJDANE-KRWDZBQOSA-N
MW406.53 g/mol
LogP2.81
Rot. Bonds8

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide (PubChem CID 40720173) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide
PubChem CID40720173
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide
SMILESCC(C)[C@H](NC(=O)CCNS(=O)(=O)c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H22N4O3S2/c1-12(2)17(18-20-13-6-3-4-7-14(13)21-18)22-15(23)9-10-19-27(24,25)16-8-5-11-26-16/h3-8,11-12,17,19H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
InChIKeyXEJRXIHWIJDANE-KRWDZBQOSA-N
XLogP2.81
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide
CID 18116342
N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 51184324
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
CID 124505879
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
CID 122133776
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]-4-tert-butylbenzamide
CID 7998445
N-(4-hydroxybutan-2-yl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 115283498
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 51923975
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 51158115
N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 18116431

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide (CID 40720173) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide is CC(C)[C@H](NC(=O)CCNS(=O)(=O)c1cccs1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide?
The InChIKey is XEJRXIHWIJDANE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-12(2)17(18-20-13-6-3-4-7-14(13)21-18)22-15(23)9-10-19-27(24,25)16-8-5-11-26-16/h3-8,11-12,17,19H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide has a molecular weight of 406.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 40720173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).