(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C23H21F6N5O2S — CID 98406329

IUPAC(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1cccc(-c2nnc(NC(=O)[C@@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(C)C)s2)c1
InChIInChI=1S/C23H21F6N5O2S/c1-11(2)17(18(35)32-21-34-33-19(37-21)13-6-4-5-12(3)7-13)31-20(36)30-16-9-14(22(24,25)26)8-15(10-16)23(27,28)29/h4-11,17H,1-3H3,(H2,30,31,36)(H,32,34,35)/t17-/m0/s1
InChIKeyCBMUXMCJEHAKPQ-KRWDZBQOSA-N
MW545.51 g/mol
LogP6.34
Rot. Bonds6

About (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 98406329) has the molecular formula C23H21F6N5O2S and a molecular weight of 545.51 g/mol. Its IUPAC name is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID98406329
Molecular FormulaC23H21F6N5O2S
Molecular Weight545.51 g/mol
Exact Mass545.13
IUPAC Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1cccc(-c2nnc(NC(=O)[C@@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(C)C)s2)c1
InChIInChI=1S/C23H21F6N5O2S/c1-11(2)17(18(35)32-21-34-33-19(37-21)13-6-4-5-12(3)7-13)31-20(36)30-16-9-14(22(24,25)26)8-15(10-16)23(27,28)29/h4-11,17H,1-3H3,(H2,30,31,36)(H,32,34,35)/t17-/m0/s1
InChIKeyCBMUXMCJEHAKPQ-KRWDZBQOSA-N
XLogP6.34
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 93100571
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4080711
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
2-[(3-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 5046592
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 7301594
2-[(2-methoxyacetyl)amino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3681606
3-chloro-N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 5046110
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 7495405
2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3441616
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4609944
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 98406329) is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is Cc1cccc(-c2nnc(NC(=O)[C@@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(C)C)s2)c1.
What is the InChIKey of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is CBMUXMCJEHAKPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21F6N5O2S/c1-11(2)17(18(35)32-21-34-33-19(37-21)13-6-4-5-12(3)7-13)31-20(36)30-16-9-14(22(24,25)26)8-15(10-16)23(27,28)29/h4-11,17H,1-3H3,(H2,30,31,36)(H,32,34,35)/t17-/m0/s1.
What are the key properties of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 545.51 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 98406329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).