(1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate

C23H37N5O5S2 — CID 91123036

IUPAC(1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate
SMILESCc1nc(NC(=O)N(C2CCCCC2)C2CCCCC2)sc1S(=O)(=O)OC1CCN(C(N)=O)CC1
InChIInChI=1S/C23H37N5O5S2/c1-16-20(35(31,32)33-19-12-14-27(15-13-19)21(24)29)34-22(25-16)26-23(30)28(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h17-19H,2-15H2,1H3,(H2,24,29)(H,25,26,30)
InChIKeyDBBNOMHLFTYIFO-UHFFFAOYSA-N
MW527.71 g/mol
LogP4.20
Rot. Bonds6

About (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate

(1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate (PubChem CID 91123036) has the molecular formula C23H37N5O5S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate.

Molecular Properties

Compound Name(1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate
PubChem CID91123036
Molecular FormulaC23H37N5O5S2
Molecular Weight527.71 g/mol
Exact Mass527.22
IUPAC Name(1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate
SMILESCc1nc(NC(=O)N(C2CCCCC2)C2CCCCC2)sc1S(=O)(=O)OC1CCN(C(N)=O)CC1
InChIInChI=1S/C23H37N5O5S2/c1-16-20(35(31,32)33-19-12-14-27(15-13-19)21(24)29)34-22(25-16)26-23(30)28(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h17-19H,2-15H2,1H3,(H2,24,29)(H,25,26,30)
InChIKeyDBBNOMHLFTYIFO-UHFFFAOYSA-N
XLogP4.20
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate?
The IUPAC name of (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate (CID 91123036) is (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate.
What is the SMILES notation for (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate?
The canonical SMILES for (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate is Cc1nc(NC(=O)N(C2CCCCC2)C2CCCCC2)sc1S(=O)(=O)OC1CCN(C(N)=O)CC1.
What is the InChIKey of (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate?
The InChIKey is DBBNOMHLFTYIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O5S2/c1-16-20(35(31,32)33-19-12-14-27(15-13-19)21(24)29)34-22(25-16)26-23(30)28(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h17-19H,2-15H2,1H3,(H2,24,29)(H,25,26,30).
What are the key properties of (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate?
(1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate has a molecular weight of 527.71 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylpiperidin-4-yl) 2-(dicyclohexylcarbamoylamino)-4-methyl-1,3-thiazole-5-sulfonate is sourced from PubChem (CID 91123036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).