ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate

C28H31N7O2S — CID 137249661

IUPACethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cccc(N/C=C\C(=N/[H])N(C(=O)c2nccs2)C2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H31N7O2S/c1-20(29)37-26(31)22-8-5-9-23(18-22)32-13-10-25(30)35(28(36)27-33-14-17-38-27)24-11-15-34(16-12-24)19-21-6-3-2-4-7-21/h2-10,13-14,17-18,24,29-32H,11-12,15-16,19H2,1H3/b13-10-,29-20+,30-25+,31-26-
InChIKeySEQKBIPXEIWRMS-JTYOAWORSA-N
MW529.67 g/mol
LogP5.19
Rot. Bonds8

About ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate

ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate (PubChem CID 137249661) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate.

Molecular Properties

Compound Nameethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
PubChem CID137249661
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC Nameethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cccc(N/C=C\C(=N/[H])N(C(=O)c2nccs2)C2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C28H31N7O2S/c1-20(29)37-26(31)22-8-5-9-23(18-22)32-13-10-25(30)35(28(36)27-33-14-17-38-27)24-11-15-34(16-12-24)19-21-6-3-2-4-7-21/h2-10,13-14,17-18,24,29-32H,11-12,15-16,19H2,1H3/b13-10-,29-20+,30-25+,31-26-
InChIKeySEQKBIPXEIWRMS-JTYOAWORSA-N
XLogP5.19
TPSA129.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate with MolForge

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Related Compounds

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N-(1-benzylpiperidin-4-yl)-3-(carbamoylamino)benzamide
CID 29206704
N-[(1-benzylpiperidin-4-yl)methyl]-3-methoxybenzamide
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1-[1-(1-benzylpiperidin-4-yl)cycloheptyl]-3-(3-carbamimidoylphenyl)urea
CID 18630710
(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one
CID 51045978
3-methyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895986
5-amino-N-[(1-benzylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 120645363
N-[1-[[3-(dimethylcarbamoyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide
CID 47548585
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
CID 46416964
N-(1-benzylpiperidin-4-yl)-3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzamide
CID 91540334
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The IUPAC name of ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate (CID 137249661) is ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate.
What is the SMILES notation for ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The canonical SMILES for ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1cccc(N/C=C\C(=N/[H])N(C(=O)c2nccs2)C2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The InChIKey is SEQKBIPXEIWRMS-JTYOAWORSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-20(29)37-26(31)22-8-5-9-23(18-22)32-13-10-25(30)35(28(36)27-33-14-17-38-27)24-11-15-34(16-12-24)19-21-6-3-2-4-7-21/h2-10,13-14,17-18,24,29-32H,11-12,15-16,19H2,1H3/b13-10-,29-20+,30-25+,31-26-.
What are the key properties of ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate has a molecular weight of 529.67 g/mol, XLogP of 5.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 3-[[(Z)-3-[(1-benzylpiperidin-4-yl)-(1,3-thiazole-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate is sourced from PubChem (CID 137249661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).