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

C19H24N4O3S2 — CID 8783328

IUPAC(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@H](C)C(=O)NCc2ccc(OC)cc2)s1)C1CC1
InChIInChI=1S/C19H24N4O3S2/c1-4-16(24)23(14-7-8-14)18-21-22-19(28-18)27-12(2)17(25)20-11-13-5-9-15(26-3)10-6-13/h5-6,9-10,12,14H,4,7-8,11H2,1-3H3,(H,20,25)/t12-/m1/s1
InChIKeyBPXDTPKMBZEUBE-GFCCVEGCSA-N
MW420.56 g/mol
LogP3.25
Rot. Bonds9

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

(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 8783328) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID8783328
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@H](C)C(=O)NCc2ccc(OC)cc2)s1)C1CC1
InChIInChI=1S/C19H24N4O3S2/c1-4-16(24)23(14-7-8-14)18-21-22-19(28-18)27-12(2)17(25)20-11-13-5-9-15(26-3)10-6-13/h5-6,9-10,12,14H,4,7-8,11H2,1-3H3,(H,20,25)/t12-/m1/s1
InChIKeyBPXDTPKMBZEUBE-GFCCVEGCSA-N
XLogP3.25
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41235025
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8783370
(2S)-N-cycloheptyl-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064588
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8783347
(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-acetylphenyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064606
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9064581
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 18092271
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41235019
(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064567
N-[5-[1-(3-chloro-4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 166227466

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 8783328) is (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide is CCC(=O)N(c1nnc(S[C@H](C)C(=O)NCc2ccc(OC)cc2)s1)C1CC1.
What is the InChIKey of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is BPXDTPKMBZEUBE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-4-16(24)23(14-7-8-14)18-21-22-19(28-18)27-12(2)17(25)20-11-13-5-9-15(26-3)10-6-13/h5-6,9-10,12,14H,4,7-8,11H2,1-3H3,(H,20,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide?
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 420.56 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 8783328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).