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

C25H29ClN4O2S — CID 3455138

IUPACN-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(C)CC)c1ccccc1
InChIInChI=1S/C25H29ClN4O2S/c1-4-17(3)30(24(32)21(5-2)18-9-7-6-8-10-18)16-15-22(31)27-25-29-28-23(33-25)19-11-13-20(26)14-12-19/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,27,29,31)
InChIKeyYZQYHSOQWCESTD-UHFFFAOYSA-N
MW485.05 g/mol
LogP6.01
Rot. Bonds10

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

N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide (PubChem CID 3455138) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide
PubChem CID3455138
Molecular FormulaC25H29ClN4O2S
Molecular Weight485.05 g/mol
Exact Mass484.17
IUPAC NameN-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(C)CC)c1ccccc1
InChIInChI=1S/C25H29ClN4O2S/c1-4-17(3)30(24(32)21(5-2)18-9-7-6-8-10-18)16-15-22(31)27-25-29-28-23(33-25)19-11-13-20(26)14-12-19/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,27,29,31)
InChIKeyYZQYHSOQWCESTD-UHFFFAOYSA-N
XLogP6.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.05
LogP ≤ 56.01
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
(2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide
CID 93097325
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-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737061
3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3646907
trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 98427300
N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737062
N-butan-2-yl-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737063
N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide
CID 93097346
2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93097278
4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93097282
ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 93097351

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide?
The IUPAC name of N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide (CID 3455138) is N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide.
What is the SMILES notation for N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide?
The canonical SMILES for N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide is CCC(C(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(C)CC)c1ccccc1.
What is the InChIKey of N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide?
The InChIKey is YZQYHSOQWCESTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-4-17(3)30(24(32)21(5-2)18-9-7-6-8-10-18)16-15-22(31)27-25-29-28-23(33-25)19-11-13-20(26)14-12-19/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,27,29,31).
What are the key properties of N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide?
N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide has a molecular weight of 485.05 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide is sourced from PubChem (CID 3455138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).