ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate

C19H23ClN4O5S2 — CID 3694716

IUPACethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1csc(C2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H23ClN4O5S2/c1-3-29-19(26)23-22-17(25)16-11-30-18(21-16)13-6-8-24(9-7-13)31(27,28)14-5-4-12(2)15(20)10-14/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyDDUOFVXUVHGCAC-UHFFFAOYSA-N
MW487.00 g/mol
LogP3.06
Rot. Bonds5

About ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate

ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate (PubChem CID 3694716) has the molecular formula C19H23ClN4O5S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate
PubChem CID3694716
Molecular FormulaC19H23ClN4O5S2
Molecular Weight487.00 g/mol
Exact Mass486.08
IUPAC Nameethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1csc(C2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H23ClN4O5S2/c1-3-29-19(26)23-22-17(25)16-11-30-18(21-16)13-6-8-24(9-7-13)31(27,28)14-5-4-12(2)15(20)10-14/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyDDUOFVXUVHGCAC-UHFFFAOYSA-N
XLogP3.06
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3866651
N-[(3-chloro-4-methylphenyl)methyl]-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3846214
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3309773
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 3343606
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 5004940
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5004948
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5007887
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 5004852
[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 3754465
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 5010874
[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
CID 23913159
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 23963634

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate (CID 3694716) is ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate is CCOC(=O)NNC(=O)c1csc(C2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)n1.
What is the InChIKey of ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate?
The InChIKey is DDUOFVXUVHGCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5S2/c1-3-29-19(26)23-22-17(25)16-11-30-18(21-16)13-6-8-24(9-7-13)31(27,28)14-5-4-12(2)15(20)10-14/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate?
ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate has a molecular weight of 487.00 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate is sourced from PubChem (CID 3694716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).