N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

C23H31N3O2S — CID 6381185

IUPACN-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCCCCCCCCCC(=O)N/N=C(/C)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H31N3O2S/c1-3-4-5-6-7-8-9-12-22(27)26-25-18(2)19-13-15-20(16-14-19)24-23(28)21-11-10-17-29-21/h10-11,13-17H,3-9,12H2,1-2H3,(H,24,28)(H,26,27)/b25-18-
InChIKeyLMHXFFDXONAGNH-BWAHOGKJSA-N
MW413.59 g/mol
LogP5.98
Rot. Bonds12

About N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 6381185) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID6381185
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCCCCCCCCCC(=O)N/N=C(/C)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H31N3O2S/c1-3-4-5-6-7-8-9-12-22(27)26-25-18(2)19-13-15-20(16-14-19)24-23(28)21-11-10-17-29-21/h10-11,13-17H,3-9,12H2,1-2H3,(H,24,28)(H,26,27)/b25-18-
InChIKeyLMHXFFDXONAGNH-BWAHOGKJSA-N
XLogP5.98
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 5059756
N-[4-[C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3258777
N-(1-thiophen-2-ylethylideneamino)octanamide
CID 2841814
N-(1-thiophen-2-ylethylideneamino)dodecanamide
CID 4295829
N-[(E)-1-thiophen-2-ylethylideneamino]nonanamide
CID 6307256
N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4653766
4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 5075525
N,N'-bis[(E)-1-thiophen-2-ylethylideneamino]heptanediamide
CID 19685885
N-[4-(N-benzamido-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 4069311
5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid
CID 6155679
N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4575514
N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3558400

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (CID 6381185) is N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is CCCCCCCCCC(=O)N/N=C(/C)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is LMHXFFDXONAGNH-BWAHOGKJSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-3-4-5-6-7-8-9-12-22(27)26-25-18(2)19-13-15-20(16-14-19)24-23(28)21-11-10-17-29-21/h10-11,13-17H,3-9,12H2,1-2H3,(H,24,28)(H,26,27)/b25-18-.
What are the key properties of N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 6381185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).