N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide

C26H29ClN4O4S — CID 3933907

IUPACN-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C2CCCCC2)c1
InChIInChI=1S/C26H29ClN4O4S/c1-34-21-14-18(15-22(16-21)35-2)25(33)31(20-6-4-3-5-7-20)13-12-23(32)28-26-30-29-24(36-26)17-8-10-19(27)11-9-17/h8-11,14-16,20H,3-7,12-13H2,1-2H3,(H,28,30,32)
InChIKeyPQKKNVASSSBBJP-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.68
Rot. Bonds9

About N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide

N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide (PubChem CID 3933907) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide
PubChem CID3933907
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC NameN-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C2CCCCC2)c1
InChIInChI=1S/C26H29ClN4O4S/c1-34-21-14-18(15-22(16-21)35-2)25(33)31(20-6-4-3-5-7-20)13-12-23(32)28-26-30-29-24(36-26)17-8-10-19(27)11-9-17/h8-11,14-16,20H,3-7,12-13H2,1-2H3,(H,28,30,32)
InChIKeyPQKKNVASSSBBJP-UHFFFAOYSA-N
XLogP5.68
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42736526
N-cyclohexyl-2-methoxy-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3458624
N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclobutanecarboxamide
CID 4234813
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171
(3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide
CID 93097289
N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide
CID 42736949
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[cyclohexyl(3-phenylprop-2-enoyl)amino]propanamide
CID 3517504
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 99635970
4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4317795
N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 4044504
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide
CID 42736418
2-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4769785

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide (CID 3933907) is N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N(CCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C2CCCCC2)c1.
What is the InChIKey of N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide?
The InChIKey is PQKKNVASSSBBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-34-21-14-18(15-22(16-21)35-2)25(33)31(20-6-4-3-5-7-20)13-12-23(32)28-26-30-29-24(36-26)17-8-10-19(27)11-9-17/h8-11,14-16,20H,3-7,12-13H2,1-2H3,(H,28,30,32).
What are the key properties of N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide?
N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide has a molecular weight of 529.06 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-cyclohexyl-3,5-dimethoxybenzamide is sourced from PubChem (CID 3933907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).