(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

C20H26N4O2S2 — CID 8783347

IUPAC(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)s1)C1CC1
InChIInChI=1S/C20H26N4O2S2/c1-5-17(25)24(16-10-11-16)19-22-23-20(28-19)27-13(4)18(26)21-15-8-6-14(7-9-15)12(2)3/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,21,26)/t13-/m0/s1
InChIKeyIHHRRGRQYYOAMQ-ZDUSSCGKSA-N
MW418.59 g/mol
LogP4.69
Rot. Bonds8

About (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 8783347) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID8783347
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)s1)C1CC1
InChIInChI=1S/C20H26N4O2S2/c1-5-17(25)24(16-10-11-16)19-22-23-20(28-19)27-13(4)18(26)21-15-8-6-14(7-9-15)12(2)3/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,21,26)/t13-/m0/s1
InChIKeyIHHRRGRQYYOAMQ-ZDUSSCGKSA-N
XLogP4.69
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
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

(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9064581
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8783389
(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064567
(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-phenylphenyl)propanamide
CID 41235019
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8783370
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 18092271
(2S)-N-cycloheptyl-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064588
N-cyclopropyl-N-[5-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783396
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8783328
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 18197291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 8783347) is (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)s1)C1CC1.
What is the InChIKey of (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is IHHRRGRQYYOAMQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-5-17(25)24(16-10-11-16)19-22-23-20(28-19)27-13(4)18(26)21-15-8-6-14(7-9-15)12(2)3/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,21,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 418.59 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 8783347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).