5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

C22H24N4O2S — CID 139440948

IUPAC5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(C)s3)nc3ccccc32)CC1
InChIInChI=1S/C22H24N4O2S/c1-3-20(27)25-13-6-7-16(12-14-25)26-18-9-5-4-8-17(18)23-22(26)24-21(28)19-11-10-15(2)29-19/h3-5,8-11,16H,1,6-7,12-14H2,2H3,(H,23,24,28)/t16-/m1/s1
InChIKeyOBVUAQPTUWECLZ-MRXNPFEDSA-N
MW408.53 g/mol
LogP4.40
Rot. Bonds4

About 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 139440948) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID139440948
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(C)s3)nc3ccccc32)CC1
InChIInChI=1S/C22H24N4O2S/c1-3-20(27)25-13-6-7-16(12-14-25)26-18-9-5-4-8-17(18)23-22(26)24-21(28)19-11-10-15(2)29-19/h3-5,8-11,16H,1,6-7,12-14H2,2H3,(H,23,24,28)/t16-/m1/s1
InChIKeyOBVUAQPTUWECLZ-MRXNPFEDSA-N
XLogP4.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 139440948) is 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(C)s3)nc3ccccc32)CC1.
What is the InChIKey of 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is OBVUAQPTUWECLZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-20(27)25-13-6-7-16(12-14-25)26-18-9-5-4-8-17(18)23-22(26)24-21(28)19-11-10-15(2)29-19/h3-5,8-11,16H,1,6-7,12-14H2,2H3,(H,23,24,28)/t16-/m1/s1.
What are the key properties of 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 139440948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).