1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide

C27H27BrFN5O3S — CID 168885694

IUPAC1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1cc2nc(-c3ccccc3F)n(C3CC(NC(=O)c4ccc(Br)s4)CN(C)C3)c2cc1OC
InChIInChI=1S/C27H27BrFN5O3S/c1-30-26(35)18-11-20-21(12-22(18)37-3)34(25(32-20)17-6-4-5-7-19(17)29)16-10-15(13-33(2)14-16)31-27(36)23-8-9-24(28)38-23/h4-9,11-12,15-16H,10,13-14H2,1-3H3,(H,30,35)(H,31,36)
InChIKeyZADVKQOZAIMOSB-UHFFFAOYSA-N
MW600.51 g/mol
LogP4.71
Rot. Bonds6

About 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide

1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide (PubChem CID 168885694) has the molecular formula C27H27BrFN5O3S and a molecular weight of 600.51 g/mol. Its IUPAC name is 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide
PubChem CID168885694
Molecular FormulaC27H27BrFN5O3S
Molecular Weight600.51 g/mol
Exact Mass599.10
IUPAC Name1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1cc2nc(-c3ccccc3F)n(C3CC(NC(=O)c4ccc(Br)s4)CN(C)C3)c2cc1OC
InChIInChI=1S/C27H27BrFN5O3S/c1-30-26(35)18-11-20-21(12-22(18)37-3)34(25(32-20)17-6-4-5-7-19(17)29)16-10-15(13-33(2)14-16)31-27(36)23-8-9-24(28)38-23/h4-9,11-12,15-16H,10,13-14H2,1-3H3,(H,30,35)(H,31,36)
InChIKeyZADVKQOZAIMOSB-UHFFFAOYSA-N
XLogP4.71
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide (CID 168885694) is 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide is CNC(=O)c1cc2nc(-c3ccccc3F)n(C3CC(NC(=O)c4ccc(Br)s4)CN(C)C3)c2cc1OC.
What is the InChIKey of 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide?
The InChIKey is ZADVKQOZAIMOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrFN5O3S/c1-30-26(35)18-11-20-21(12-22(18)37-3)34(25(32-20)17-6-4-5-7-19(17)29)16-10-15(13-33(2)14-16)31-27(36)23-8-9-24(28)38-23/h4-9,11-12,15-16H,10,13-14H2,1-3H3,(H,30,35)(H,31,36).
What are the key properties of 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide?
1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide has a molecular weight of 600.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-bromothiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 168885694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).