1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide

C24H34N4O3S — CID 17474038

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1(N2CCCCC2)CCCCC1)C1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C24H34N4O3S/c29-23(25-18-24(13-5-1-6-14-24)27-15-7-2-8-16-27)20-11-9-17-28(20)22-19-10-3-4-12-21(19)32(30,31)26-22/h3-4,10,12,20H,1-2,5-9,11,13-18H2,(H,25,29)
InChIKeyNNXZRWKTUDPGBD-UHFFFAOYSA-N
MW458.63 g/mol
LogP2.90
Rot. Bonds4

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 17474038) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide
PubChem CID17474038
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1(N2CCCCC2)CCCCC1)C1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C24H34N4O3S/c29-23(25-18-24(13-5-1-6-14-24)27-15-7-2-8-16-27)20-11-9-17-28(20)22-19-10-3-4-12-21(19)32(30,31)26-22/h3-4,10,12,20H,1-2,5-9,11,13-18H2,(H,25,29)
InChIKeyNNXZRWKTUDPGBD-UHFFFAOYSA-N
XLogP2.90
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide (CID 17474038) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide is O=C(NCC1(N2CCCCC2)CCCCC1)C1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NNXZRWKTUDPGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c29-23(25-18-24(13-5-1-6-14-24)27-15-7-2-8-16-27)20-11-9-17-28(20)22-19-10-3-4-12-21(19)32(30,31)26-22/h3-4,10,12,20H,1-2,5-9,11,13-18H2,(H,25,29).
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 17474038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).