2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

C23H27N5O5S — CID 4114309

IUPAC2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc(NC(=O)C(NC(=O)Nc3cc(OC)cc(OC)c3)C(C)C)s2)cc1
InChIInChI=1S/C23H27N5O5S/c1-13(2)19(25-22(30)24-15-10-17(32-4)12-18(11-15)33-5)20(29)26-23-28-27-21(34-23)14-6-8-16(31-3)9-7-14/h6-13,19H,1-5H3,(H2,24,25,30)(H,26,28,29)
InChIKeyOEHVHYPTCCJOJB-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.02
Rot. Bonds9

About 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 4114309) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID4114309
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2nnc(NC(=O)C(NC(=O)Nc3cc(OC)cc(OC)c3)C(C)C)s2)cc1
InChIInChI=1S/C23H27N5O5S/c1-13(2)19(25-22(30)24-15-10-17(32-4)12-18(11-15)33-5)20(29)26-23-28-27-21(34-23)14-6-8-16(31-3)9-7-14/h6-13,19H,1-5H3,(H2,24,25,30)(H,26,28,29)
InChIKeyOEHVHYPTCCJOJB-UHFFFAOYSA-N
XLogP4.02
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4609944
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4080711
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 98370014
(2S,3R)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 98370013
2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 4131385
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 42662296
4-fluoro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4245395
2,4-dimethoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4133565
2-[(2,2-diphenylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 3594336
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide
CID 3460408
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4077557
N-[(2S)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]cyclobutanecarboxamide
CID 7283839

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 4114309) is 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is COc1ccc(-c2nnc(NC(=O)C(NC(=O)Nc3cc(OC)cc(OC)c3)C(C)C)s2)cc1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is OEHVHYPTCCJOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-13(2)19(25-22(30)24-15-10-17(32-4)12-18(11-15)33-5)20(29)26-23-28-27-21(34-23)14-6-8-16(31-3)9-7-14/h6-13,19H,1-5H3,(H2,24,25,30)(H,26,28,29).
What are the key properties of 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 485.57 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 4114309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).