N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide

C26H30N4O3S — CID 42736949

IUPACN-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)CCN(Cc3ccccc3)C(=O)C3CCCCC3)s2)cc1
InChIInChI=1S/C26H30N4O3S/c1-33-22-14-12-20(13-15-22)24-28-29-26(34-24)27-23(31)16-17-30(18-19-8-4-2-5-9-19)25(32)21-10-6-3-7-11-21/h2,4-5,8-9,12-15,21H,3,6-7,10-11,16-18H2,1H3,(H,27,29,31)
InChIKeyUZHIYJGFSUPICZ-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.15
Rot. Bonds9

About N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide

N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide (PubChem CID 42736949) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide
PubChem CID42736949
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)CCN(Cc3ccccc3)C(=O)C3CCCCC3)s2)cc1
InChIInChI=1S/C26H30N4O3S/c1-33-22-14-12-20(13-15-22)24-28-29-26(34-24)27-23(31)16-17-30(18-19-8-4-2-5-9-19)25(32)21-10-6-3-7-11-21/h2,4-5,8-9,12-15,21H,3,6-7,10-11,16-18H2,1H3,(H,27,29,31)
InChIKeyUZHIYJGFSUPICZ-UHFFFAOYSA-N
XLogP5.15
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide
CID 5224848
N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclobutanecarboxamide
CID 4234813
N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42736526
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42737314
2-methoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 42736509
N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737063
N-cyclohexyl-2-methoxy-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3458624
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclobutanecarboxamide
CID 42757727
3-[(3-ethylphenyl)carbamoyl-propylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736670
N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide
CID 3933907
3-[(2,4-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42737335

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide?
The IUPAC name of N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide (CID 42736949) is N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide?
The canonical SMILES for N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide is COc1ccc(-c2nnc(NC(=O)CCN(Cc3ccccc3)C(=O)C3CCCCC3)s2)cc1.
What is the InChIKey of N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide?
The InChIKey is UZHIYJGFSUPICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-33-22-14-12-20(13-15-22)24-28-29-26(34-24)27-23(31)16-17-30(18-19-8-4-2-5-9-19)25(32)21-10-6-3-7-11-21/h2,4-5,8-9,12-15,21H,3,6-7,10-11,16-18H2,1H3,(H,27,29,31).
What are the key properties of N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide?
N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide has a molecular weight of 478.62 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide is sourced from PubChem (CID 42736949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).