N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H15ClF3N5OS2 — CID 2386240

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c(C)c1
InChIInChI=1S/C18H15ClF3N5OS2/c1-9-3-4-13(10(2)5-9)24-16-26-27-17(30-16)29-8-14(28)25-15-12(19)6-11(7-23-15)18(20,21)22/h3-7H,8H2,1-2H3,(H,24,26)(H,23,25,28)
InChIKeyVRMSKKFPUPIVPE-UHFFFAOYSA-N
MW473.93 g/mol
LogP5.70
Rot. Bonds6

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2386240) has the molecular formula C18H15ClF3N5OS2 and a molecular weight of 473.93 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2386240
Molecular FormulaC18H15ClF3N5OS2
Molecular Weight473.93 g/mol
Exact Mass473.04
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c(C)c1
InChIInChI=1S/C18H15ClF3N5OS2/c1-9-3-4-13(10(2)5-9)24-16-26-27-17(30-16)29-8-14(28)25-15-12(19)6-11(7-23-15)18(20,21)22/h3-7H,8H2,1-2H3,(H,24,26)(H,23,25,28)
InChIKeyVRMSKKFPUPIVPE-UHFFFAOYSA-N
XLogP5.70
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.93
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2404578
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4574325
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2439059
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7825176
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2452228
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 5109863
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975
2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5055523
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 40972079
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
N-(2,4-dimethylphenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385428
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2386240) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c(C)c1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VRMSKKFPUPIVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5OS2/c1-9-3-4-13(10(2)5-9)24-16-26-27-17(30-16)29-8-14(28)25-15-12(19)6-11(7-23-15)18(20,21)22/h3-7H,8H2,1-2H3,(H,24,26)(H,23,25,28).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 473.93 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2386240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).