3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride

C24H29ClN4O3S2 — CID 69424016

IUPAC3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCNCS(=O)(=O)c1cc2ccccc2s1.Cl
InChIInChI=1S/C24H28N4O3S2.ClH/c1-28(15-11-18-6-8-19(9-7-18)24-26-13-14-27-24)22(29)10-12-25-17-33(30,31)23-16-20-4-2-3-5-21(20)32-23;/h2-9,16,25H,10-15,17H2,1H3,(H,26,27);1H
InChIKeyAXRPNCSZDAQGOC-UHFFFAOYSA-N
MW521.11 g/mol
LogP3.08
Rot. Bonds10

About 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride

3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride (PubChem CID 69424016) has the molecular formula C24H29ClN4O3S2 and a molecular weight of 521.11 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride
PubChem CID69424016
Molecular FormulaC24H29ClN4O3S2
Molecular Weight521.11 g/mol
Exact Mass520.14
IUPAC Name3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCNCS(=O)(=O)c1cc2ccccc2s1.Cl
InChIInChI=1S/C24H28N4O3S2.ClH/c1-28(15-11-18-6-8-19(9-7-18)24-26-13-14-27-24)22(29)10-12-25-17-33(30,31)23-16-20-4-2-3-5-21(20)32-23;/h2-9,16,25H,10-15,17H2,1H3,(H,26,27);1H
InChIKeyAXRPNCSZDAQGOC-UHFFFAOYSA-N
XLogP3.08
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.11
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride?
The IUPAC name of 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride (CID 69424016) is 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride.
What is the SMILES notation for 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride?
The canonical SMILES for 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCNCS(=O)(=O)c1cc2ccccc2s1.Cl.
What is the InChIKey of 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride?
The InChIKey is AXRPNCSZDAQGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S2.ClH/c1-28(15-11-18-6-8-19(9-7-18)24-26-13-14-27-24)22(29)10-12-25-17-33(30,31)23-16-20-4-2-3-5-21(20)32-23;/h2-9,16,25H,10-15,17H2,1H3,(H,26,27);1H.
What are the key properties of 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride?
3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride has a molecular weight of 521.11 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylsulfonylmethylamino)-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 69424016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).