4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide

C22H22ClN3O2S2 — CID 112761980

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClN3O2S2/c23-18-5-7-20(8-6-18)29-14-16-1-3-17(4-2-16)21(27)25-22-24-19(15-30-22)13-26-9-11-28-12-10-26/h1-8,15H,9-14H2,(H,24,25,27)
InChIKeyZLSUBMLDVVBURK-UHFFFAOYSA-N
MW460.02 g/mol
LogP5.17
Rot. Bonds7

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 112761980) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID112761980
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClN3O2S2/c23-18-5-7-20(8-6-18)29-14-16-1-3-17(4-2-16)21(27)25-22-24-19(15-30-22)13-26-9-11-28-12-10-26/h1-8,15H,9-14H2,(H,24,25,27)
InChIKeyZLSUBMLDVVBURK-UHFFFAOYSA-N
XLogP5.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 78776000
4-chloro-N-[4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
CID 30547785
4-chloro-N-[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 59698895
6-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 29324984
1-benzyl-3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 39949554
N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-4-pyrazol-1-ylbenzamide
CID 30547847
1-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
CID 78776007
1-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 112761977
1-(4-chlorophenyl)-5-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,2,4-triazole-3-carboxamide
CID 30548010
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 4796771
4-[ethyl(propan-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 86867616
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30547931

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (CID 112761980) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is ZLSUBMLDVVBURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c23-18-5-7-20(8-6-18)29-14-16-1-3-17(4-2-16)21(27)25-22-24-19(15-30-22)13-26-9-11-28-12-10-26/h1-8,15H,9-14H2,(H,24,25,27).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 460.02 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 112761980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).