N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

C18H20ClN3O3S2 — CID 166227466

IUPACN-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILESCCC(=O)N(c1nnc(SC(C)C(=O)c2ccc(OC)c(Cl)c2)s1)C1CC1
InChIInChI=1S/C18H20ClN3O3S2/c1-4-15(23)22(12-6-7-12)17-20-21-18(27-17)26-10(2)16(24)11-5-8-14(25-3)13(19)9-11/h5,8-10,12H,4,6-7H2,1-3H3
InChIKeyOVKJJEUFDUWFJO-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.47
Rot. Bonds8

About N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (PubChem CID 166227466) has the molecular formula C18H20ClN3O3S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound NameN-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
PubChem CID166227466
Molecular FormulaC18H20ClN3O3S2
Molecular Weight425.96 g/mol
Exact Mass425.06
IUPAC NameN-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILESCCC(=O)N(c1nnc(SC(C)C(=O)c2ccc(OC)c(Cl)c2)s1)C1CC1
InChIInChI=1S/C18H20ClN3O3S2/c1-4-15(23)22(12-6-7-12)17-20-21-18(27-17)26-10(2)16(24)11-5-8-14(25-3)13(19)9-11/h5,8-10,12H,4,6-7H2,1-3H3
InChIKeyOVKJJEUFDUWFJO-UHFFFAOYSA-N
XLogP4.47
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyclopropyl-N-[5-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783396
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8783370
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8783328
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8783347
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 18197291
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 18092271
methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31013388
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8783389
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064567
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9064581
(2S)-N-cycloheptyl-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064588

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The IUPAC name of N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (CID 166227466) is N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The canonical SMILES for N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is CCC(=O)N(c1nnc(SC(C)C(=O)c2ccc(OC)c(Cl)c2)s1)C1CC1.
What is the InChIKey of N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The InChIKey is OVKJJEUFDUWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S2/c1-4-15(23)22(12-6-7-12)17-20-21-18(27-17)26-10(2)16(24)11-5-8-14(25-3)13(19)9-11/h5,8-10,12H,4,6-7H2,1-3H3.
What are the key properties of N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide has a molecular weight of 425.96 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 166227466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).