2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

C29H29ClN4O5S — CID 3293162

IUPAC2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)CCN(CCc3ccc(OC)c(OC)c3)C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C29H29ClN4O5S/c1-37-21-11-9-20(10-12-21)27-32-33-29(40-27)31-26(35)15-17-34(28(36)22-6-4-5-7-23(22)30)16-14-19-8-13-24(38-2)25(18-19)39-3/h4-13,18H,14-17H2,1-3H3,(H,31,33,35)
InChIKeyVKZNMAZIPXQVMW-UHFFFAOYSA-N
MW581.09 g/mol
LogP5.60
Rot. Bonds12

About 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 3293162) has the molecular formula C29H29ClN4O5S and a molecular weight of 581.09 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
PubChem CID3293162
Molecular FormulaC29H29ClN4O5S
Molecular Weight581.09 g/mol
Exact Mass580.15
IUPAC Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)CCN(CCc3ccc(OC)c(OC)c3)C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C29H29ClN4O5S/c1-37-21-11-9-20(10-12-21)27-32-33-29(40-27)31-26(35)15-17-34(28(36)22-6-4-5-7-23(22)30)16-14-19-8-13-24(38-2)25(18-19)39-3/h4-13,18H,14-17H2,1-3H3,(H,31,33,35)
InChIKeyVKZNMAZIPXQVMW-UHFFFAOYSA-N
XLogP5.60
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.09
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 42736509
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171
3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3950077
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 3487905
3-(3-chloro-4-methoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55510042
N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropanecarboxamide
CID 42736967
2-fluoro-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4001006
3-[(3-ethylphenyl)carbamoyl-propylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736670
N-benzyl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclohexanecarboxamide
CID 42736949
2-(2-methoxyphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1398449
3-[(2,4-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42737335
N-butyl-N-[3-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]naphthalene-1-carboxamide
CID 3533468

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 3293162) is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is COc1ccc(-c2nnc(NC(=O)CCN(CCc3ccc(OC)c(OC)c3)C(=O)c3ccccc3Cl)s2)cc1.
What is the InChIKey of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is VKZNMAZIPXQVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5S/c1-37-21-11-9-20(10-12-21)27-32-33-29(40-27)31-26(35)15-17-34(28(36)22-6-4-5-7-23(22)30)16-14-19-8-13-24(38-2)25(18-19)39-3/h4-13,18H,14-17H2,1-3H3,(H,31,33,35).
What are the key properties of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 581.09 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 3293162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).