N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide

C33H39N3OS — CID 143463953

IUPACN-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\C=C\c1cccc(CCC2CCCC(C(=C)C)C2)c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N
InChIInChI=1S/C33H39N3OS/c1-22(2)27-10-5-9-26(19-27)13-12-24-7-4-8-25(18-24)14-15-30(34)29-21-32(23(3)17-31(29)35)36-33(37)20-28-11-6-16-38-28/h4,6-8,11,14-18,21,26-27,34H,1,5,9-10,12-13,19-20,35H2,2-3H3,(H,36,37)/b15-14+,34-30+
InChIKeyRVAWMMYRECEJIX-OTZBKOGYSA-N
MW525.76 g/mol
LogP8.22
Rot. Bonds10

About N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide

N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 143463953) has the molecular formula C33H39N3OS and a molecular weight of 525.76 g/mol. Its IUPAC name is N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID143463953
Molecular FormulaC33H39N3OS
Molecular Weight525.76 g/mol
Exact Mass525.28
IUPAC NameN-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\C=C\c1cccc(CCC2CCCC(C(=C)C)C2)c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N
InChIInChI=1S/C33H39N3OS/c1-22(2)27-10-5-9-26(19-27)13-12-24-7-4-8-25(18-24)14-15-30(34)29-21-32(23(3)17-31(29)35)36-33(37)20-28-11-6-16-38-28/h4,6-8,11,14-18,21,26-27,34H,1,5,9-10,12-13,19-20,35H2,2-3H3,(H,36,37)/b15-14+,34-30+
InChIKeyRVAWMMYRECEJIX-OTZBKOGYSA-N
XLogP8.22
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide
CID 143464080
N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane
CID 143464079
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 142836534
N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide
CID 89362712
N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline
CID 142835831
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
N-[3-[(E)-2-[3-(cyclopentylcarbamoylamino)phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
CID 89362735
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 31156329
3-methyl-N-propan-2-yl-4-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 86821541
N-[6-methyl-3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
CID 46886342
5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]piperidine-4-carboxamide
CID 119320001

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide (CID 143463953) is N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide is [H]/N=C(\C=C\c1cccc(CCC2CCCC(C(=C)C)C2)c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N.
What is the InChIKey of N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is RVAWMMYRECEJIX-OTZBKOGYSA-N. The full InChI is InChI=1S/C33H39N3OS/c1-22(2)27-10-5-9-26(19-27)13-12-24-7-4-8-25(18-24)14-15-30(34)29-21-32(23(3)17-31(29)35)36-33(37)20-28-11-6-16-38-28/h4,6-8,11,14-18,21,26-27,34H,1,5,9-10,12-13,19-20,35H2,2-3H3,(H,36,37)/b15-14+,34-30+.
What are the key properties of N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide?
N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 525.76 g/mol, XLogP of 8.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 143463953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).