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

C20H25N3O2S — CID 5059756

IUPACN-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCCCCCCC(=O)NN=C(C)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H25N3O2S/c1-3-4-5-6-9-19(24)23-22-15(2)16-10-12-17(13-11-16)21-20(25)18-8-7-14-26-18/h7-8,10-14H,3-6,9H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyYKLZSQKFFTUGMQ-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.81
Rot. Bonds9

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

N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 5059756) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID5059756
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCCCCCCC(=O)NN=C(C)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H25N3O2S/c1-3-4-5-6-9-19(24)23-22-15(2)16-10-12-17(13-11-16)21-20(25)18-8-7-14-26-18/h7-8,10-14H,3-6,9H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyYKLZSQKFFTUGMQ-UHFFFAOYSA-N
XLogP4.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.81
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-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6381185
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-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (CID 5059756) is N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is CCCCCCC(=O)NN=C(C)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is YKLZSQKFFTUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-4-5-6-9-19(24)23-22-15(2)16-10-12-17(13-11-16)21-20(25)18-8-7-14-26-18/h7-8,10-14H,3-6,9H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 5059756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).