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

C22H24F3N5O3S — CID 171342723

IUPACN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOC[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C22H24F3N5O3S/c1-33-13-16(27-19(32)21(22(23,24)25)9-3-2-4-10-21)18(31)28-20-30-29-17(34-20)11-14-5-7-15(12-26)8-6-14/h5-8,16H,2-4,9-11,13H2,1H3,(H,27,32)(H,28,30,31)/t16-/m1/s1
InChIKeyZQLTTWQTDZHDLN-MRXNPFEDSA-N
MW495.53 g/mol
LogP3.58
Rot. Bonds8

About 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

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 (PubChem CID 171342723) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID171342723
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC NameN-[(2R)-1-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOC[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C22H24F3N5O3S/c1-33-13-16(27-19(32)21(22(23,24)25)9-3-2-4-10-21)18(31)28-20-30-29-17(34-20)11-14-5-7-15(12-26)8-6-14/h5-8,16H,2-4,9-11,13H2,1H3,(H,27,32)(H,28,30,31)/t16-/m1/s1
InChIKeyZQLTTWQTDZHDLN-MRXNPFEDSA-N
XLogP3.58
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[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]-3-methoxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ZQLTTWQTDZHDLN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-33-13-16(27-19(32)21(22(23,24)25)9-3-2-4-10-21)18(31)28-20-30-29-17(34-20)11-14-5-7-15(12-26)8-6-14/h5-8,16H,2-4,9-11,13H2,1H3,(H,27,32)(H,28,30,31)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-methoxy-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 171342723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).