(2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide

C23H33ClN4O2S — CID 93097325

IUPAC(2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide
SMILESCCCC[C@H](CC)C(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H](C)CC
InChIInChI=1S/C23H33ClN4O2S/c1-5-8-9-17(7-3)22(30)28(16(4)6-2)15-14-20(29)25-23-27-26-21(31-23)18-10-12-19(24)13-11-18/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,25,27,29)/t16-,17-/m0/s1
InChIKeyZZPYVSCEKBCDSX-IRXDYDNUSA-N
MW465.06 g/mol
LogP6.03
Rot. Bonds12

About (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide

(2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide (PubChem CID 93097325) has the molecular formula C23H33ClN4O2S and a molecular weight of 465.06 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide
PubChem CID93097325
Molecular FormulaC23H33ClN4O2S
Molecular Weight465.06 g/mol
Exact Mass464.20
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide
SMILESCCCC[C@H](CC)C(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H](C)CC
InChIInChI=1S/C23H33ClN4O2S/c1-5-8-9-17(7-3)22(30)28(16(4)6-2)15-14-20(29)25-23-27-26-21(31-23)18-10-12-19(24)13-11-18/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,25,27,29)/t16-,17-/m0/s1
InChIKeyZZPYVSCEKBCDSX-IRXDYDNUSA-N
XLogP6.03
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.06
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide
CID 93097324
N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide
CID 93010886
N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide
CID 3455138
3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3646907
N-butan-2-yl-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]octanamide
CID 4285184
N-[3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethyl-N-propylhexanamide
CID 3938532
N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737061
(2R)-2-ethyl-N-[2-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
CID 24893524
ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 93097351
ethyl 4-[[(2R)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 93097350
N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide
CID 93097346
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethylphenyl)propanamide
CID 100502315

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide (CID 93097325) is (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide is CCCC[C@H](CC)C(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H](C)CC.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide?
The InChIKey is ZZPYVSCEKBCDSX-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H33ClN4O2S/c1-5-8-9-17(7-3)22(30)28(16(4)6-2)15-14-20(29)25-23-27-26-21(31-23)18-10-12-19(24)13-11-18/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,25,27,29)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide?
(2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide has a molecular weight of 465.06 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide is sourced from PubChem (CID 93097325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).