(5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate

C22H28ClFN2O3S — CID 67357491

IUPAC(5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate
SMILESCOc1c(OC(=O)NCC2CCC(C(c3cccc(F)c3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C22H28ClFN2O3S/c1-26(2)19(16-5-4-6-17(24)11-16)15-9-7-14(8-10-15)12-25-22(27)29-18-13-30-21(23)20(18)28-3/h4-6,11,13-15,19H,7-10,12H2,1-3H3,(H,25,27)
InChIKeyGETFQLKUEGVECE-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.75
Rot. Bonds7

About (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate

(5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate (PubChem CID 67357491) has the molecular formula C22H28ClFN2O3S and a molecular weight of 455.00 g/mol. Its IUPAC name is (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name(5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate
PubChem CID67357491
Molecular FormulaC22H28ClFN2O3S
Molecular Weight455.00 g/mol
Exact Mass454.15
IUPAC Name(5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate
SMILESCOc1c(OC(=O)NCC2CCC(C(c3cccc(F)c3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C22H28ClFN2O3S/c1-26(2)19(16-5-4-6-17(24)11-16)15-9-7-14(8-10-15)12-25-22(27)29-18-13-30-21(23)20(18)28-3/h4-6,11,13-15,19H,7-10,12H2,1-3H3,(H,25,27)
InChIKeyGETFQLKUEGVECE-UHFFFAOYSA-N
XLogP5.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate (CID 67357491) is (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate is COc1c(OC(=O)NCC2CCC(C(c3cccc(F)c3)N(C)C)CC2)csc1Cl.
What is the InChIKey of (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate?
The InChIKey is GETFQLKUEGVECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O3S/c1-26(2)19(16-5-4-6-17(24)11-16)15-9-7-14(8-10-15)12-25-22(27)29-18-13-30-21(23)20(18)28-3/h4-6,11,13-15,19H,7-10,12H2,1-3H3,(H,25,27).
What are the key properties of (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate?
(5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate has a molecular weight of 455.00 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 67357491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).