N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

C19H23ClN4O2S2 — CID 25481135

IUPACN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCCNc1nnc(SCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)s1
InChIInChI=1S/C19H23ClN4O2S2/c1-3-21-17-22-23-18(28-17)27-12-16(26)24(2)19(11-7-6-10-15(19)25)13-8-4-5-9-14(13)20/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,21,22)/t19-/m1/s1
InChIKeyLSFVISYHRBNWGB-LJQANCHMSA-N
MW439.01 g/mol
LogP4.21
Rot. Bonds7

About N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 25481135) has the molecular formula C19H23ClN4O2S2 and a molecular weight of 439.01 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID25481135
Molecular FormulaC19H23ClN4O2S2
Molecular Weight439.01 g/mol
Exact Mass438.10
IUPAC NameN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCCNc1nnc(SCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)s1
InChIInChI=1S/C19H23ClN4O2S2/c1-3-21-17-22-23-18(28-17)27-12-16(26)24(2)19(11-7-6-10-15(19)25)13-8-4-5-9-14(13)20/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,21,22)/t19-/m1/s1
InChIKeyLSFVISYHRBNWGB-LJQANCHMSA-N
XLogP4.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.01
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 25481135) is N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is CCNc1nnc(SCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)s1.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is LSFVISYHRBNWGB-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23ClN4O2S2/c1-3-21-17-22-23-18(28-17)27-12-16(26)24(2)19(11-7-6-10-15(19)25)13-8-4-5-9-14(13)20/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,21,22)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 439.01 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 25481135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).