N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

C24H28F3N5O2S — CID 167312463

IUPACN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C24H28F3N5O2S/c1-15(2)12-18(29-21(34)23(24(25,26)27)10-4-3-5-11-23)20(33)30-22-32-31-19(35-22)13-16-6-8-17(14-28)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,29,34)(H,30,32,33)/t18-/m1/s1
InChIKeyLXRBPWHQMGKMRT-GOSISDBHSA-N
MW507.58 g/mol
LogP4.98
Rot. Bonds8

About N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 167312463) has the molecular formula C24H28F3N5O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID167312463
Molecular FormulaC24H28F3N5O2S
Molecular Weight507.58 g/mol
Exact Mass507.19
IUPAC NameN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C24H28F3N5O2S/c1-15(2)12-18(29-21(34)23(24(25,26)27)10-4-3-5-11-23)20(33)30-22-32-31-19(35-22)13-16-6-8-17(14-28)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,29,34)(H,30,32,33)/t18-/m1/s1
InChIKeyLXRBPWHQMGKMRT-GOSISDBHSA-N
XLogP4.98
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2126511
3-phenyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-3-[(trifluoroacetyl)amino]propanamide
CID 5028285
4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2085167
3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-[(trifluoroacetyl)amino]propanamide
CID 2833446
3-phenyl-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[(trifluoroacetyl)amino]propanamide
CID 4333117
5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 71453648
N-[(2S)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 168007234
N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 171342723
N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 171344020
N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 171346464
N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methoxycyclohexane-1-carboxamide
CID 171347377
N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-(difluoromethyl)cyclohexane-1-carboxamide
CID 171350684

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (CID 167312463) is N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1.
What is the InChIKey of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is LXRBPWHQMGKMRT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28F3N5O2S/c1-15(2)12-18(29-21(34)23(24(25,26)27)10-4-3-5-11-23)20(33)30-22-32-31-19(35-22)13-16-6-8-17(14-28)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,29,34)(H,30,32,33)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 507.58 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 167312463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).