4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide

C19H24N4OS — CID 121239448

IUPAC4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)Nc1ccc2nc(C(C)C)[nH]c2c1)n1cccc1
InChIInChI=1S/C19H24N4OS/c1-13(2)18-21-15-7-6-14(12-16(15)22-18)20-19(24)17(8-11-25-3)23-9-4-5-10-23/h4-7,9-10,12-13,17H,8,11H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyUEHJARDTTJLBEI-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.42
Rot. Bonds7

About 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide

4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide (PubChem CID 121239448) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide
PubChem CID121239448
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide
SMILESCSCCC(C(=O)Nc1ccc2nc(C(C)C)[nH]c2c1)n1cccc1
InChIInChI=1S/C19H24N4OS/c1-13(2)18-21-15-7-6-14(12-16(15)22-18)20-19(24)17(8-11-25-3)23-9-4-5-10-23/h4-7,9-10,12-13,17H,8,11H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyUEHJARDTTJLBEI-UHFFFAOYSA-N
XLogP4.42
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylpentanamide
CID 110205676
(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide
CID 126417513
N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121238974
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240381
4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121238787
4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121239991
3-(1,3-dioxoisoindol-2-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide
CID 110204352
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid
CID 98034048
(2R)-N-(3H-benzimidazol-5-yl)-4-methyl-2-pyrrol-1-ylpentanamide
CID 110205851
(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 125432303
N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-3-pyrazol-1-ylpropanamide
CID 131908353
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121239761

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide?
The IUPAC name of 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide (CID 121239448) is 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide?
The canonical SMILES for 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide is CSCCC(C(=O)Nc1ccc2nc(C(C)C)[nH]c2c1)n1cccc1.
What is the InChIKey of 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide?
The InChIKey is UEHJARDTTJLBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-13(2)18-21-15-7-6-14(12-16(15)22-18)20-19(24)17(8-11-25-3)23-9-4-5-10-23/h4-7,9-10,12-13,17H,8,11H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide?
4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide has a molecular weight of 356.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 121239448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).