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

C23H22ClF3N4O2S — CID 93050630

IUPACN-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide
SMILESCC[C@@H](C)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF3N4O2S/c1-3-14(2)31(21(33)15-7-9-17(10-8-15)23(25,26)27)12-11-19(32)28-22-30-29-20(34-22)16-5-4-6-18(24)13-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,28,30,32)/t14-/m1/s1
InChIKeyZWFWBTAYPANBTO-CQSZACIVSA-N
MW510.97 g/mol
LogP6.15
Rot. Bonds8

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

N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide (PubChem CID 93050630) has the molecular formula C23H22ClF3N4O2S and a molecular weight of 510.97 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide
PubChem CID93050630
Molecular FormulaC23H22ClF3N4O2S
Molecular Weight510.97 g/mol
Exact Mass510.11
IUPAC NameN-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide
SMILESCC[C@@H](C)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF3N4O2S/c1-3-14(2)31(21(33)15-7-9-17(10-8-15)23(25,26)27)12-11-19(32)28-22-30-29-20(34-22)16-5-4-6-18(24)13-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,28,30,32)/t14-/m1/s1
InChIKeyZWFWBTAYPANBTO-CQSZACIVSA-N
XLogP6.15
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide
CID 93097346
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 92908173
N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737061
N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737062
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
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-4-methoxy-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737063
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide
CID 166218686
4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93097282
N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide
CID 3455138
N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide
CID 93010886

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide (CID 93050630) is N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide is CC[C@@H](C)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZWFWBTAYPANBTO-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2S/c1-3-14(2)31(21(33)15-7-9-17(10-8-15)23(25,26)27)12-11-19(32)28-22-30-29-20(34-22)16-5-4-6-18(24)13-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,28,30,32)/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide?
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide has a molecular weight of 510.97 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 93050630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).