N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide

C19H25N5O4S2 — CID 16604784

IUPACN-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)CCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C19H25N5O4S2/c1-3-24-17-6-5-15(30(26,27)23-9-11-28-12-10-23)13-16(17)21-19(24)29-14-18(25)22(2)8-4-7-20/h5-6,13H,3-4,8-12,14H2,1-2H3
InChIKeyHTGMEWCXFBWSPG-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.54
Rot. Bonds8

About N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide

N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide (PubChem CID 16604784) has the molecular formula C19H25N5O4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide
PubChem CID16604784
Molecular FormulaC19H25N5O4S2
Molecular Weight451.57 g/mol
Exact Mass451.13
IUPAC NameN-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)CCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C19H25N5O4S2/c1-3-24-17-6-5-15(30(26,27)23-9-11-28-12-10-23)13-16(17)21-19(24)29-14-18(25)22(2)8-4-7-20/h5-6,13H,3-4,8-12,14H2,1-2H3
InChIKeyHTGMEWCXFBWSPG-UHFFFAOYSA-N
XLogP1.54
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(chloromethyl)-1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole
CID 3713514
3-[1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
CID 3845746
1-[4-[(2-Tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 25094334
1-[4-[[2-Tert-butyl-5-(2-methoxyethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 57396051
2-(Chloromethyl)-5-(4-morpholinylsulfonyl)-1-propyl-1H-benzimidazole
CID 4961681
2-(ethylsulfonyl)-1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazole
CID 934575
2-(ethylsulfonyl)-1-[2-(4-morpholinyl)-2-oxoethyl]-1H-benzimidazole
CID 935074
2-[1-(Benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 992147
1-[4-(Benzenesulfonyl)-1-piperazinyl]-2-[[1-(2-methylpropyl)-2-benzimidazolyl]thio]ethanone
CID 2998354
1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2999067
Ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 2999759
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 2999940

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide (CID 16604784) is N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide is CCn1c(SCC(=O)N(C)CCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is HTGMEWCXFBWSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S2/c1-3-24-17-6-5-15(30(26,27)23-9-11-28-12-10-23)13-16(17)21-19(24)29-14-18(25)22(2)8-4-7-20/h5-6,13H,3-4,8-12,14H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide?
N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 451.57 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 16604784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).