N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide

C24H32ClN5O3S — CID 71259345

IUPACN-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2ccc(Cl)s2)nc2cc(N(C)C(=O)C(CC)CC)ccc21
InChIInChI=1S/C24H32ClN5O3S/c1-5-16(6-2)22(31)29(4)17-9-10-19-18(15-17)26-23(30(19)13-8-14-33-7-3)28-24(32)27-21-12-11-20(25)34-21/h9-12,15-16H,5-8,13-14H2,1-4H3,(H2,26,27,28,32)
InChIKeyISVFSBYQKDDIOX-UHFFFAOYSA-N
MW506.07 g/mol
LogP6.22
Rot. Bonds11

About N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide

N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide (PubChem CID 71259345) has the molecular formula C24H32ClN5O3S and a molecular weight of 506.07 g/mol. Its IUPAC name is N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
PubChem CID71259345
Molecular FormulaC24H32ClN5O3S
Molecular Weight506.07 g/mol
Exact Mass505.19
IUPAC NameN-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2ccc(Cl)s2)nc2cc(N(C)C(=O)C(CC)CC)ccc21
InChIInChI=1S/C24H32ClN5O3S/c1-5-16(6-2)22(31)29(4)17-9-10-19-18(15-17)26-23(30(19)13-8-14-33-7-3)28-24(32)27-21-12-11-20(25)34-21/h9-12,15-16H,5-8,13-14H2,1-4H3,(H2,26,27,28,32)
InChIKeyISVFSBYQKDDIOX-UHFFFAOYSA-N
XLogP6.22
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
The IUPAC name of N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide (CID 71259345) is N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide.
What is the SMILES notation for N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
The canonical SMILES for N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide is CCOCCCn1c(NC(=O)Nc2ccc(Cl)s2)nc2cc(N(C)C(=O)C(CC)CC)ccc21.
What is the InChIKey of N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
The InChIKey is ISVFSBYQKDDIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O3S/c1-5-16(6-2)22(31)29(4)17-9-10-19-18(15-17)26-23(30(19)13-8-14-33-7-3)28-24(32)27-21-12-11-20(25)34-21/h9-12,15-16H,5-8,13-14H2,1-4H3,(H2,26,27,28,32).
What are the key properties of N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide?
N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide has a molecular weight of 506.07 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide is sourced from PubChem (CID 71259345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).