N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C20H22N4O3S3 — CID 39965741

IUPACN-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCc2csc(-c3ccc(OC)c(OC)c3)n2)s1)C1CC1
InChIInChI=1S/C20H22N4O3S3/c1-4-17(25)24(14-6-7-14)19-22-23-20(30-19)29-11-13-10-28-18(21-13)12-5-8-15(26-2)16(9-12)27-3/h5,8-10,14H,4,6-7,11H2,1-3H3
InChIKeyZVIBKCDENJYSQH-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.88
Rot. Bonds9

About N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 39965741) has the molecular formula C20H22N4O3S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID39965741
Molecular FormulaC20H22N4O3S3
Molecular Weight462.62 g/mol
Exact Mass462.09
IUPAC NameN-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCc2csc(-c3ccc(OC)c(OC)c3)n2)s1)C1CC1
InChIInChI=1S/C20H22N4O3S3/c1-4-17(25)24(14-6-7-14)19-22-23-20(30-19)29-11-13-10-28-18(21-13)12-5-8-15(26-2)16(9-12)27-3/h5,8-10,14H,4,6-7,11H2,1-3H3
InChIKeyZVIBKCDENJYSQH-UHFFFAOYSA-N
XLogP4.88
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 51148007
N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 166227466
5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 16575989
2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole
CID 7468441
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-hydroxycyclohexyl)acetamide
CID 78767639
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
methyl 4-[4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 60606047
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
CID 60542126
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 40789617
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 55382597

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 39965741) is N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nnc(SCc2csc(-c3ccc(OC)c(OC)c3)n2)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is ZVIBKCDENJYSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S3/c1-4-17(25)24(14-6-7-14)19-22-23-20(30-19)29-11-13-10-28-18(21-13)12-5-8-15(26-2)16(9-12)27-3/h5,8-10,14H,4,6-7,11H2,1-3H3.
What are the key properties of N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 462.62 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 39965741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).