N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

C16H14ClFN4OS3 — CID 24519499

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(Nc2ccc(F)cc2)s1
InChIInChI=1S/C16H14ClFN4OS3/c1-22(8-12-6-7-13(17)25-12)14(23)9-24-16-21-20-15(26-16)19-11-4-2-10(18)3-5-11/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyUIVMEKOVXFLHLB-UHFFFAOYSA-N
MW428.97 g/mol
LogP4.89
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 24519499) has the molecular formula C16H14ClFN4OS3 and a molecular weight of 428.97 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID24519499
Molecular FormulaC16H14ClFN4OS3
Molecular Weight428.97 g/mol
Exact Mass428.00
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(Nc2ccc(F)cc2)s1
InChIInChI=1S/C16H14ClFN4OS3/c1-22(8-12-6-7-13(17)25-12)14(23)9-24-16-21-20-15(26-16)19-11-4-2-10(18)3-5-11/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyUIVMEKOVXFLHLB-UHFFFAOYSA-N
XLogP4.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55443170
N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 8911488
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869708
2-(2-amino-4-fluorophenyl)sulfanyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 43304154
2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2588989
N,N-dimethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911338
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 8000018
N-(4-fluorophenyl)-2-[methyl-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 8911104
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24519679
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7378324
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 51320888

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 24519499) is N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(Nc2ccc(F)cc2)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is UIVMEKOVXFLHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4OS3/c1-22(8-12-6-7-13(17)25-12)14(23)9-24-16-21-20-15(26-16)19-11-4-2-10(18)3-5-11/h2-7H,8-9H2,1H3,(H,19,20).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 428.97 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 24519499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).