5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

C23H33ClN4OS — CID 86287900

IUPAC5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCCc2nccs2)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C23H33ClN4OS/c1-5-28(19-8-6-18(7-9-19)27(3)4)21-15-17(24)14-20(16(21)2)23(29)26-11-10-22-25-12-13-30-22/h12-15,18-19H,5-11H2,1-4H3,(H,26,29)
InChIKeyUDTFFVXGHCOQRK-UHFFFAOYSA-N
MW449.06 g/mol
LogP4.78
Rot. Bonds8

About 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 86287900) has the molecular formula C23H33ClN4OS and a molecular weight of 449.06 g/mol. Its IUPAC name is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID86287900
Molecular FormulaC23H33ClN4OS
Molecular Weight449.06 g/mol
Exact Mass448.21
IUPAC Name5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCCc2nccs2)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C23H33ClN4OS/c1-5-28(19-8-6-18(7-9-19)27(3)4)21-15-17(24)14-20(16(21)2)23(29)26-11-10-22-25-12-13-30-22/h12-15,18-19H,5-11H2,1-4H3,(H,26,29)
InChIKeyUDTFFVXGHCOQRK-UHFFFAOYSA-N
XLogP4.78
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.06
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (CID 86287900) is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is CCN(c1cc(Cl)cc(C(=O)NCCc2nccs2)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is UDTFFVXGHCOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4OS/c1-5-28(19-8-6-18(7-9-19)27(3)4)21-15-17(24)14-20(16(21)2)23(29)26-11-10-22-25-12-13-30-22/h12-15,18-19H,5-11H2,1-4H3,(H,26,29).
What are the key properties of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 449.06 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 86287900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).