(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide

C15H20N4O2S — CID 40665072

IUPAC(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
SMILESC[C@@H](Sc1nc2ccccc2[nH]1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H20N4O2S/c1-9(12(20)18-13(21)19-15(2,3)4)22-14-16-10-7-5-6-8-11(10)17-14/h5-9H,1-4H3,(H,16,17)(H2,18,19,20,21)/t9-/m1/s1
InChIKeyKHMJGOSHCYNHBB-SECBINFHSA-N
MW320.42 g/mol
LogP2.67
Rot. Bonds3

About (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide

(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide (PubChem CID 40665072) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
PubChem CID40665072
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
SMILESC[C@@H](Sc1nc2ccccc2[nH]1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H20N4O2S/c1-9(12(20)18-13(21)19-15(2,3)4)22-14-16-10-7-5-6-8-11(10)17-14/h5-9H,1-4H3,(H,16,17)(H2,18,19,20,21)/t9-/m1/s1
InChIKeyKHMJGOSHCYNHBB-SECBINFHSA-N
XLogP2.67
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
N'-[(2R)-2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]benzohydrazide
CID 40520069
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
CID 7756095
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)propanamide
CID 7756121
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 40664669
N-(tert-butylcarbamoyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280153
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,3-dimethylphenyl)propanamide
CID 42270862
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)propanamide
CID 7756114
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)propanamide
CID 6500981
N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide
CID 15783145
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 23886514

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide (CID 40665072) is (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide is C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide?
The InChIKey is KHMJGOSHCYNHBB-SECBINFHSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-9(12(20)18-13(21)19-15(2,3)4)22-14-16-10-7-5-6-8-11(10)17-14/h5-9H,1-4H3,(H,16,17)(H2,18,19,20,21)/t9-/m1/s1.
What are the key properties of (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide?
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide has a molecular weight of 320.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide is sourced from PubChem (CID 40665072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).