4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid

C17H22N4O3S2 — CID 68934232

IUPAC4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)N(C(=O)NC1CCN(C(=O)O)CC1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C17H22N4O3S2/c1-10(2)21(12-3-4-13-14(9-12)26-16(25)19-13)15(22)18-11-5-7-20(8-6-11)17(23)24/h3-4,9-11H,5-8H2,1-2H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyYXJKEBNAIGSYKM-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.03
Rot. Bonds3

About 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid

4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid (PubChem CID 68934232) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid
PubChem CID68934232
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)N(C(=O)NC1CCN(C(=O)O)CC1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C17H22N4O3S2/c1-10(2)21(12-3-4-13-14(9-12)26-16(25)19-13)15(22)18-11-5-7-20(8-6-11)17(23)24/h3-4,9-11H,5-8H2,1-2H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyYXJKEBNAIGSYKM-UHFFFAOYSA-N
XLogP4.03
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid (CID 68934232) is 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid is CC(C)N(C(=O)NC1CCN(C(=O)O)CC1)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is YXJKEBNAIGSYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-10(2)21(12-3-4-13-14(9-12)26-16(25)19-13)15(22)18-11-5-7-20(8-6-11)17(23)24/h3-4,9-11H,5-8H2,1-2H3,(H,18,22)(H,19,25)(H,23,24).
What are the key properties of 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid?
4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 394.52 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68934232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).