N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide

C36H46IN3O4S — CID 142431219

IUPACN-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCI(NC(=O)C(C)O)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C
InChIInChI=1S/C36H46IN3O4S/c1-23-19-29(13-14-32(23)44-3)26-9-7-25(8-10-26)22-40(36(43)28-15-17-37(18-16-28)39-34(42)24(2)41)31-6-4-5-30(20-31)33-21-38-35(45-33)27-11-12-27/h4-6,13-14,19-21,24-28,41H,7-12,15-18,22H2,1-3H3,(H,39,42)
InChIKeyFCFYGKOTIYBBSI-UHFFFAOYSA-N
MW743.75 g/mol
LogP7.64
Rot. Bonds10

About N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide

N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide (PubChem CID 142431219) has the molecular formula C36H46IN3O4S and a molecular weight of 743.75 g/mol. Its IUPAC name is N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide
PubChem CID142431219
Molecular FormulaC36H46IN3O4S
Molecular Weight743.75 g/mol
Exact Mass743.23
IUPAC NameN-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCI(NC(=O)C(C)O)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C
InChIInChI=1S/C36H46IN3O4S/c1-23-19-29(13-14-32(23)44-3)26-9-7-25(8-10-26)22-40(36(43)28-15-17-37(18-16-28)39-34(42)24(2)41)31-6-4-5-30(20-31)33-21-38-35(45-33)27-11-12-27/h4-6,13-14,19-21,24-28,41H,7-12,15-18,22H2,1-3H3,(H,39,42)
InChIKeyFCFYGKOTIYBBSI-UHFFFAOYSA-N
XLogP7.64
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.75
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide?
The IUPAC name of N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide (CID 142431219) is N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide.
What is the SMILES notation for N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide?
The canonical SMILES for N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCI(NC(=O)C(C)O)CC3)c3cccc(-c4cnc(C5CC5)s4)c3)CC2)cc1C.
What is the InChIKey of N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide?
The InChIKey is FCFYGKOTIYBBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46IN3O4S/c1-23-19-29(13-14-32(23)44-3)26-9-7-25(8-10-26)22-40(36(43)28-15-17-37(18-16-28)39-34(42)24(2)41)31-6-4-5-30(20-31)33-21-38-35(45-33)27-11-12-27/h4-6,13-14,19-21,24-28,41H,7-12,15-18,22H2,1-3H3,(H,39,42).
What are the key properties of N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide?
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide has a molecular weight of 743.75 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide is sourced from PubChem (CID 142431219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).