2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide

C18H22N4O2S2 — CID 18197291

IUPAC2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESCCC(=O)N(c1nnc(SC(C)C(=O)N(C)c2ccccc2)s1)C1CC1
InChIInChI=1S/C18H22N4O2S2/c1-4-15(23)22(14-10-11-14)17-19-20-18(26-17)25-12(2)16(24)21(3)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyRBHCDIDBQDCLMW-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.59
Rot. Bonds7

About 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide

2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide (PubChem CID 18197291) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
PubChem CID18197291
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESCCC(=O)N(c1nnc(SC(C)C(=O)N(C)c2ccccc2)s1)C1CC1
InChIInChI=1S/C18H22N4O2S2/c1-4-15(23)22(14-10-11-14)17-19-20-18(26-17)25-12(2)16(24)21(3)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3
InChIKeyRBHCDIDBQDCLMW-UHFFFAOYSA-N
XLogP3.59
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenylphenyl)propanamide
CID 41235019
(2S)-N-(2-acetylphenyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064606
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8783370
N-cyclopropyl-N-[5-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 41131231
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8783347
(2S)-N-cycloheptyl-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064588
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 4814927
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 2637961
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The IUPAC name of 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide (CID 18197291) is 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The canonical SMILES for 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide is CCC(=O)N(c1nnc(SC(C)C(=O)N(C)c2ccccc2)s1)C1CC1.
What is the InChIKey of 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The InChIKey is RBHCDIDBQDCLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-4-15(23)22(14-10-11-14)17-19-20-18(26-17)25-12(2)16(24)21(3)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3.
What are the key properties of 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide has a molecular weight of 390.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 18197291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).