4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione

C19H24N4O2S2 — CID 144744112

IUPAC4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione
SMILESC/C(O)=S(\NC1CCCC1)c1cc(-c2c(C)noc2C)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C19H24N4O2S2/c1-10-17(11(2)25-22-10)13-8-15-18(21-19(26)20-15)16(9-13)27(12(3)24)23-14-6-4-5-7-14/h8-9,14,23-24H,4-7H2,1-3H3,(H2,20,21,26)
InChIKeyWIGGERREHGGKML-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.28
Rot. Bonds4

About 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione

4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 144744112) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione
PubChem CID144744112
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione
SMILESC/C(O)=S(\NC1CCCC1)c1cc(-c2c(C)noc2C)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C19H24N4O2S2/c1-10-17(11(2)25-22-10)13-8-15-18(21-19(26)20-15)16(9-13)27(12(3)24)23-14-6-4-5-7-14/h8-9,14,23-24H,4-7H2,1-3H3,(H2,20,21,26)
InChIKeyWIGGERREHGGKML-UHFFFAOYSA-N
XLogP5.28
TPSA89.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopentanamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-sulfanyl-1,3-dihydrobenzimidazole-2-thione
CID 144744126
N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethylamino)-1H-benzimidazole-4-sulfinamide
CID 144744169
4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine
CID 146801414
N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(methylamino)-2-oxo-1H-quinoline-5-sulfonamide
CID 118094016
4-[(cyclopentylamino)methylsulfonyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-1H-benzimidazol-2-amine
CID 149428185
4-N-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2,4-diamine
CID 69014628
N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-pyridin-3-yl-1H-quinoline-5-sulfonamide
CID 91799311
3-(cyclopentylamino)sulfanyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine
CID 144744385
N-cyclopentyl-3-[3-(dimethylamino)propylamino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide
CID 118093992
[4-(cyclopentylmethylsulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]methanol
CID 158140170
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol
CID 134457385
N-cyclopentyl-3-(1,3-dihydroxypropan-2-ylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-5-sulfonamide
CID 118094082

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione (CID 144744112) is 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione is C/C(O)=S(\NC1CCCC1)c1cc(-c2c(C)noc2C)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is WIGGERREHGGKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-10-17(11(2)25-22-10)13-8-15-18(21-19(26)20-15)16(9-13)27(12(3)24)23-14-6-4-5-7-14/h8-9,14,23-24H,4-7H2,1-3H3,(H2,20,21,26).
What are the key properties of 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione?
4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 404.56 g/mol, XLogP of 5.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(cyclopentylamino)-(1-hydroxyethylidene)-λ4-sulfanyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 144744112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).