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

C29H28FN5O3S — CID 168885904

IUPAC1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide
SMILESC#Cc1ccc(C(=O)NC2CC(n3c(-c4ccccc4F)nc4cc(C(=O)NC)c(OC)cc43)CN(C)C2)s1
InChIInChI=1S/C29H28FN5O3S/c1-5-19-10-11-26(39-19)29(37)32-17-12-18(16-34(3)15-17)35-24-14-25(38-4)21(28(36)31-2)13-23(24)33-27(35)20-8-6-7-9-22(20)30/h1,6-11,13-14,17-18H,12,15-16H2,2-4H3,(H,31,36)(H,32,37)
InChIKeyZCFWCOYQAUNMGO-UHFFFAOYSA-N
MW545.64 g/mol
LogP3.93
Rot. Bonds6

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

1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide (PubChem CID 168885904) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide
PubChem CID168885904
Molecular FormulaC29H28FN5O3S
Molecular Weight545.64 g/mol
Exact Mass545.19
IUPAC Name1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide
SMILESC#Cc1ccc(C(=O)NC2CC(n3c(-c4ccccc4F)nc4cc(C(=O)NC)c(OC)cc43)CN(C)C2)s1
InChIInChI=1S/C29H28FN5O3S/c1-5-19-10-11-26(39-19)29(37)32-17-12-18(16-34(3)15-17)35-24-14-25(38-4)21(28(36)31-2)13-23(24)33-27(35)20-8-6-7-9-22(20)30/h1,6-11,13-14,17-18H,12,15-16H2,2-4H3,(H,31,36)(H,32,37)
InChIKeyZCFWCOYQAUNMGO-UHFFFAOYSA-N
XLogP3.93
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide (CID 168885904) is 1-[5-[(5-ethynylthiophene-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-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide is C#Cc1ccc(C(=O)NC2CC(n3c(-c4ccccc4F)nc4cc(C(=O)NC)c(OC)cc43)CN(C)C2)s1.
What is the InChIKey of 1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide?
The InChIKey is ZCFWCOYQAUNMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-5-19-10-11-26(39-19)29(37)32-17-12-18(16-34(3)15-17)35-24-14-25(38-4)21(28(36)31-2)13-23(24)33-27(35)20-8-6-7-9-22(20)30/h1,6-11,13-14,17-18H,12,15-16H2,2-4H3,(H,31,36)(H,32,37).
What are the key properties of 1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide?
1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-ethynylthiophene-2-carbonyl)amino]-1-methylpiperidin-3-yl]-2-(2-fluorophenyl)-6-methoxy-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 168885904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).