4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide

C41H44N8O6S — CID 166963130

IUPAC4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide
SMILESCOc1cc(C)c(/N=C/C2CCCCN2C=O)cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc2ccc(-c3cc(C)c(C(=O)Nc4ccccc4)s3)nc2)n1
InChIInChI=1S/C41H44N8O6S/c1-26-19-33(54-4)34(21-32(26)43-23-30-13-8-9-17-49(30)25-50)55-18-10-14-37(51)46-36-24-48(3)39(47-36)41(53)45-29-15-16-31(42-22-29)35-20-27(2)38(56-35)40(52)44-28-11-6-5-7-12-28/h5-7,11-12,15-16,19-25,30H,8-10,13-14,17-18H2,1-4H3,(H,44,52)(H,45,53)(H,46,51)/b43-23+
InChIKeyYHSFFOBBPKMFNI-MODVXTFTSA-N
MW776.92 g/mol
LogP7.18
Rot. Bonds15

About 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide

4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide (PubChem CID 166963130) has the molecular formula C41H44N8O6S and a molecular weight of 776.92 g/mol. Its IUPAC name is 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide
PubChem CID166963130
Molecular FormulaC41H44N8O6S
Molecular Weight776.92 g/mol
Exact Mass776.31
IUPAC Name4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide
SMILESCOc1cc(C)c(/N=C/C2CCCCN2C=O)cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc2ccc(-c3cc(C)c(C(=O)Nc4ccccc4)s3)nc2)n1
InChIInChI=1S/C41H44N8O6S/c1-26-19-33(54-4)34(21-32(26)43-23-30-13-8-9-17-49(30)25-50)55-18-10-14-37(51)46-36-24-48(3)39(47-36)41(53)45-29-15-16-31(42-22-29)35-20-27(2)38(56-35)40(52)44-28-11-6-5-7-12-28/h5-7,11-12,15-16,19-25,30H,8-10,13-14,17-18H2,1-4H3,(H,44,52)(H,45,53)(H,46,51)/b43-23+
InChIKeyYHSFFOBBPKMFNI-MODVXTFTSA-N
XLogP7.18
TPSA169.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.92
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide?
The IUPAC name of 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide (CID 166963130) is 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide.
What is the SMILES notation for 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide?
The canonical SMILES for 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide is COc1cc(C)c(/N=C/C2CCCCN2C=O)cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc2ccc(-c3cc(C)c(C(=O)Nc4ccccc4)s3)nc2)n1.
What is the InChIKey of 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide?
The InChIKey is YHSFFOBBPKMFNI-MODVXTFTSA-N. The full InChI is InChI=1S/C41H44N8O6S/c1-26-19-33(54-4)34(21-32(26)43-23-30-13-8-9-17-49(30)25-50)55-18-10-14-37(51)46-36-24-48(3)39(47-36)41(53)45-29-15-16-31(42-22-29)35-20-27(2)38(56-35)40(52)44-28-11-6-5-7-12-28/h5-7,11-12,15-16,19-25,30H,8-10,13-14,17-18H2,1-4H3,(H,44,52)(H,45,53)(H,46,51)/b43-23+.
What are the key properties of 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide?
4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide has a molecular weight of 776.92 g/mol, XLogP of 7.18, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide is sourced from PubChem (CID 166963130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).