N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

C22H21N3O3S — CID 4575514

IUPACN-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(CC(=O)NN=C(C)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C22H21N3O3S/c1-15(24-25-21(26)14-16-5-11-19(28-2)12-6-16)17-7-9-18(10-8-17)23-22(27)20-4-3-13-29-20/h3-13H,14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyKRFWZWGVKZAYEQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.09
Rot. Bonds7

About N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 4575514) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID4575514
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(CC(=O)NN=C(C)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C22H21N3O3S/c1-15(24-25-21(26)14-16-5-11-19(28-2)12-6-16)17-7-9-18(10-8-17)23-22(27)20-4-3-13-29-20/h3-13H,14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyKRFWZWGVKZAYEQ-UHFFFAOYSA-N
XLogP4.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 6187407
N-[4-[(Z)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 6387299
N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4653766
N-[4-[C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3258777
5-methyl-N-[1-[4-(thiophene-2-carbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 5075954
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518535
N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6381185
N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 5059756
N-[4-(N-benzamido-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 4069311
N-[1-(4-ethylphenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4247577
4-methoxy-N-[(Z)-1-thiophen-2-ylethylideneamino]benzamide
CID 6146501
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]thiophene-2-carboxamide
CID 6144551

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (CID 4575514) is N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is COc1ccc(CC(=O)NN=C(C)c2ccc(NC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is KRFWZWGVKZAYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15(24-25-21(26)14-16-5-11-19(28-2)12-6-16)17-7-9-18(10-8-17)23-22(27)20-4-3-13-29-20/h3-13H,14H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4575514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).