ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate

C22H29N5O3S — CID 145336399

IUPACethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc2c(SNC3CCCC3)cc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C22H29N5O3S/c1-4-29-19(28)9-10-23-22-24-17-11-15(20-13(2)26-30-14(20)3)12-18(21(17)25-22)31-27-16-7-5-6-8-16/h11-12,16,27H,4-10H2,1-3H3,(H2,23,24,25)
InChIKeyOUKXMKUIKGWLMQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.74
Rot. Bonds9

About ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate

ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate (PubChem CID 145336399) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate
PubChem CID145336399
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Nameethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc2c(SNC3CCCC3)cc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C22H29N5O3S/c1-4-29-19(28)9-10-23-22-24-17-11-15(20-13(2)26-30-14(20)3)12-18(21(17)25-22)31-27-16-7-5-6-8-16/h11-12,16,27H,4-10H2,1-3H3,(H2,23,24,25)
InChIKeyOUKXMKUIKGWLMQ-UHFFFAOYSA-N
XLogP4.74
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate 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-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethylamino)-1H-benzimidazole-4-sulfinamide
CID 144744169
N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethylamino)-1H-benzimidazole-4-sulfonamide
CID 86282834
4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine
CID 146801414
3-(cyclopentylamino)sulfanyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine
CID 144744385
4-[(cyclopentylamino)methylsulfonyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-1H-benzimidazol-2-amine
CID 149428185
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-1H-benzimidazol-2-yl]cyclopropanesulfonamide;ethane
CID 145336378
[4-(cyclopentylmethylsulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]methanol
CID 158140170
ethyl 3-(cyclododecylamino)propanoate
CID 63476894
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
CID 121293059
ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-2-yl)amino]propanoate
CID 20570036
N-cyclohexyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]propanamide
CID 109014106
ethyl 3-(cyclohexylcarbamoylamino)propanoate
CID 61173677

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate (CID 145336399) is ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate is CCOC(=O)CCNc1nc2c(SNC3CCCC3)cc(-c3c(C)noc3C)cc2[nH]1.
What is the InChIKey of ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate?
The InChIKey is OUKXMKUIKGWLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-4-29-19(28)9-10-23-22-24-17-11-15(20-13(2)26-30-14(20)3)12-18(21(17)25-22)31-27-16-7-5-6-8-16/h11-12,16,27H,4-10H2,1-3H3,(H2,23,24,25).
What are the key properties of ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate?
ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate has a molecular weight of 443.57 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate is sourced from PubChem (CID 145336399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).