1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

C27H40N4O3S — CID 20887496

IUPAC1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2C)CC1
InChIInChI=1S/C27H40N4O3S/c1-4-24-25(22-11-9-20(2)10-12-22)35(33,34)29-26(24)31-18-13-23(14-19-31)27(32)28-15-7-17-30-16-6-5-8-21(30)3/h9-12,21,23H,4-8,13-19H2,1-3H3,(H,28,32)
InChIKeyBJTQNUGMNJLVRU-UHFFFAOYSA-N
MW500.71 g/mol
LogP3.95
Rot. Bonds7

About 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 20887496) has the molecular formula C27H40N4O3S and a molecular weight of 500.71 g/mol. Its IUPAC name is 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID20887496
Molecular FormulaC27H40N4O3S
Molecular Weight500.71 g/mol
Exact Mass500.28
IUPAC Name1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2C)CC1
InChIInChI=1S/C27H40N4O3S/c1-4-24-25(22-11-9-20(2)10-12-22)35(33,34)29-26(24)31-18-13-23(14-19-31)27(32)28-15-7-17-30-16-6-5-8-21(30)3/h9-12,21,23H,4-8,13-19H2,1-3H3,(H,28,32)
InChIKeyBJTQNUGMNJLVRU-UHFFFAOYSA-N
XLogP3.95
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (CID 20887496) is 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCCN2CCCCC2C)CC1.
What is the InChIKey of 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is BJTQNUGMNJLVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3S/c1-4-24-25(22-11-9-20(2)10-12-22)35(33,34)29-26(24)31-18-13-23(14-19-31)27(32)28-15-7-17-30-16-6-5-8-21(30)3/h9-12,21,23H,4-8,13-19H2,1-3H3,(H,28,32).
What are the key properties of 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 500.71 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 20887496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).