2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide

C20H28N8O5S — CID 155456462

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide
SMILESCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCNS(N)(=O)=O)c21
InChIInChI=1S/C20H28N8O5S/c1-4-7-27-17-14(24-20(27)25-19(30)15-9-12(3)26-28(15)5-2)10-13(18(21)29)11-16(17)33-8-6-23-34(22,31)32/h9-11,23H,4-8H2,1-3H3,(H2,21,29)(H2,22,31,32)(H,24,25,30)
InChIKeyTWCQWNSKIZZOOW-UHFFFAOYSA-N
MW492.56 g/mol
LogP0.49
Rot. Bonds11

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide (PubChem CID 155456462) has the molecular formula C20H28N8O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide
PubChem CID155456462
Molecular FormulaC20H28N8O5S
Molecular Weight492.56 g/mol
Exact Mass492.19
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide
SMILESCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCNS(N)(=O)=O)c21
InChIInChI=1S/C20H28N8O5S/c1-4-7-27-17-14(24-20(27)25-19(30)15-9-12(3)26-28(15)5-2)10-13(18(21)29)11-16(17)33-8-6-23-34(22,31)32/h9-11,23H,4-8H2,1-3H3,(H2,21,29)(H2,22,31,32)(H,24,25,30)
InChIKeyTWCQWNSKIZZOOW-UHFFFAOYSA-N
XLogP0.49
TPSA189.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate
CID 155456512
3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid
CID 166646818
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide
CID 131999992
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide
CID 139313362
7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 166646954
ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate
CID 146812859
7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131999962
1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 170571030
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
1-(cyclopropylmethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 166646858
1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175550915
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986640

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide (CID 155456462) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide is CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCNS(N)(=O)=O)c21.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide?
The InChIKey is TWCQWNSKIZZOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O5S/c1-4-7-27-17-14(24-20(27)25-19(30)15-9-12(3)26-28(15)5-2)10-13(18(21)29)11-16(17)33-8-6-23-34(22,31)32/h9-11,23H,4-8H2,1-3H3,(H2,21,29)(H2,22,31,32)(H,24,25,30).
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 0.49, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 155456462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).