(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C22H27N5O4S2 — CID 16519296

IUPAC(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2CC)cs1
InChIInChI=1S/C22H27N5O4S2/c1-3-10-23-22-25-18(15-32-22)21(28)31-14-20-24-17-13-16(8-9-19(17)27(20)4-2)33(29,30)26-11-6-5-7-12-26/h3,8-9,13,15H,1,4-7,10-12,14H2,2H3,(H,23,25)
InChIKeyORSQTVWCMJIJFW-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.64
Rot. Bonds9

About (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16519296) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16519296
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2CC)cs1
InChIInChI=1S/C22H27N5O4S2/c1-3-10-23-22-25-18(15-32-22)21(28)31-14-20-24-17-13-16(8-9-19(17)27(20)4-2)33(29,30)26-11-6-5-7-12-26/h3,8-9,13,15H,1,4-7,10-12,14H2,2H3,(H,23,25)
InChIKeyORSQTVWCMJIJFW-UHFFFAOYSA-N
XLogP3.64
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500465
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
CID 37475473
2-O-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504834
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 55312180
N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418020
N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 16580086
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
CID 24531252
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519439

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16519296) is (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2CC)cs1.
What is the InChIKey of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is ORSQTVWCMJIJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-3-10-23-22-25-18(15-32-22)21(28)31-14-20-24-17-13-16(8-9-19(17)27(20)4-2)33(29,30)26-11-6-5-7-12-26/h3,8-9,13,15H,1,4-7,10-12,14H2,2H3,(H,23,25).
What are the key properties of (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16519296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).