N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine

C30H29N5OS — CID 10649294

IUPACN-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine
SMILESCOc1ccc(-c2cs/c(=N/Nc3nc4ccccc4nc3-c3ccccc3)n2C2CCCCC2)cc1
InChIInChI=1S/C30H29N5OS/c1-36-24-18-16-21(17-19-24)27-20-37-30(35(27)23-12-6-3-7-13-23)34-33-29-28(22-10-4-2-5-11-22)31-25-14-8-9-15-26(25)32-29/h2,4-5,8-11,14-20,23H,3,6-7,12-13H2,1H3,(H,32,33)/b34-30+
InChIKeyOUDDCDYDUCUZGS-VBMGMRCRSA-N
MW507.66 g/mol
LogP7.27
Rot. Bonds6

About N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine

N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine (PubChem CID 10649294) has the molecular formula C30H29N5OS and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine.

Molecular Properties

Compound NameN-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine
PubChem CID10649294
Molecular FormulaC30H29N5OS
Molecular Weight507.66 g/mol
Exact Mass507.21
IUPAC NameN-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine
SMILESCOc1ccc(-c2cs/c(=N/Nc3nc4ccccc4nc3-c3ccccc3)n2C2CCCCC2)cc1
InChIInChI=1S/C30H29N5OS/c1-36-24-18-16-21(17-19-24)27-20-37-30(35(27)23-12-6-3-7-13-23)34-33-29-28(22-10-4-2-5-11-22)31-25-14-8-9-15-26(25)32-29/h2,4-5,8-11,14-20,23H,3,6-7,12-13H2,1H3,(H,32,33)/b34-30+
InChIKeyOUDDCDYDUCUZGS-VBMGMRCRSA-N
XLogP7.27
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine?
The IUPAC name of N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine (CID 10649294) is N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine.
What is the SMILES notation for N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine?
The canonical SMILES for N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine is COc1ccc(-c2cs/c(=N/Nc3nc4ccccc4nc3-c3ccccc3)n2C2CCCCC2)cc1.
What is the InChIKey of N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine?
The InChIKey is OUDDCDYDUCUZGS-VBMGMRCRSA-N. The full InChI is InChI=1S/C30H29N5OS/c1-36-24-18-16-21(17-19-24)27-20-37-30(35(27)23-12-6-3-7-13-23)34-33-29-28(22-10-4-2-5-11-22)31-25-14-8-9-15-26(25)32-29/h2,4-5,8-11,14-20,23H,3,6-7,12-13H2,1H3,(H,32,33)/b34-30+.
What are the key properties of N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine?
N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine has a molecular weight of 507.66 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]-3-phenylquinoxalin-2-amine is sourced from PubChem (CID 10649294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).