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

C25H28F3N5O2S — CID 171344020

IUPACN-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccc(Cc2nnc(NC(=O)[C@H](NC(=O)C3(C(F)(F)F)CCCCC3)C3CCCC3)s2)cc1
InChIInChI=1S/C25H28F3N5O2S/c26-25(27,28)24(12-4-1-5-13-24)22(35)30-20(18-6-2-3-7-18)21(34)31-23-33-32-19(36-23)14-16-8-10-17(15-29)11-9-16/h8-11,18,20H,1-7,12-14H2,(H,30,35)(H,31,33,34)/t20-/m1/s1
InChIKeyFFGMCCLKFCHPBK-HXUWFJFHSA-N
MW519.59 g/mol
LogP5.13
Rot. Bonds7

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

N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 171344020) has the molecular formula C25H28F3N5O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID171344020
Molecular FormulaC25H28F3N5O2S
Molecular Weight519.59 g/mol
Exact Mass519.19
IUPAC NameN-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#Cc1ccc(Cc2nnc(NC(=O)[C@H](NC(=O)C3(C(F)(F)F)CCCCC3)C3CCCC3)s2)cc1
InChIInChI=1S/C25H28F3N5O2S/c26-25(27,28)24(12-4-1-5-13-24)22(35)30-20(18-6-2-3-7-18)21(34)31-23-33-32-19(36-23)14-16-8-10-17(15-29)11-9-16/h8-11,18,20H,1-7,12-14H2,(H,30,35)(H,31,33,34)/t20-/m1/s1
InChIKeyFFGMCCLKFCHPBK-HXUWFJFHSA-N
XLogP5.13
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 171354456
(2R)-2-acetamido-N-(4-cyanophenyl)-2-cyclopentylacetamide
CID 25469679
tert-butyl N-[1-cyclopentyl-3-[5-[4-[5-[[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-oxopropyl]carbamate
CID 158081829
5-(4-cyanophenyl)-N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
CID 76807256
cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51958201
N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-piperidin-3-ylbutanamide
CID 119777366
(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 119777368
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
(2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid
CID 21338614
N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119777365
N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 40820882
1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of 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) is N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is N#Cc1ccc(Cc2nnc(NC(=O)[C@H](NC(=O)C3(C(F)(F)F)CCCCC3)C3CCCC3)s2)cc1.
What is the InChIKey of N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is FFGMCCLKFCHPBK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28F3N5O2S/c26-25(27,28)24(12-4-1-5-13-24)22(35)30-20(18-6-2-3-7-18)21(34)31-23-33-32-19(36-23)14-16-8-10-17(15-29)11-9-16/h8-11,18,20H,1-7,12-14H2,(H,30,35)(H,31,33,34)/t20-/m1/s1.
What are the key properties of N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 519.59 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[5-[(4-cyanophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 171344020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).