N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide

C19H23N5O2S2 — CID 42931380

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
SMILESCSCCC(NC(=O)CC(NC(N)=O)c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H23N5O2S2/c1-27-10-8-14(18-22-12-5-2-3-6-13(12)23-18)21-17(25)11-15(24-19(20)26)16-7-4-9-28-16/h2-7,9,14-15H,8,10-11H2,1H3,(H,21,25)(H,22,23)(H3,20,24,26)
InChIKeyAKQUOFOQNCSZQY-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.33
Rot. Bonds9

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide (PubChem CID 42931380) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
PubChem CID42931380
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
SMILESCSCCC(NC(=O)CC(NC(N)=O)c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H23N5O2S2/c1-27-10-8-14(18-22-12-5-2-3-6-13(12)23-18)21-17(25)11-15(24-19(20)26)16-7-4-9-28-16/h2-7,9,14-15H,8,10-11H2,1H3,(H,21,25)(H,22,23)(H3,20,24,26)
InChIKeyAKQUOFOQNCSZQY-UHFFFAOYSA-N
XLogP3.33
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-thiophen-2-ylacetamide
CID 2084751
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 34037633
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
CID 2673869
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34038641
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1H-indol-3-yl)acetamide
CID 2124947
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide (CID 42931380) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide is CSCCC(NC(=O)CC(NC(N)=O)c1cccs1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
The InChIKey is AKQUOFOQNCSZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-27-10-8-14(18-22-12-5-2-3-6-13(12)23-18)21-17(25)11-15(24-19(20)26)16-7-4-9-28-16/h2-7,9,14-15H,8,10-11H2,1H3,(H,21,25)(H,22,23)(H3,20,24,26).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide has a molecular weight of 417.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 42931380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).