N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide

C16H19N3O3S2 — CID 89236543

IUPACN-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C16H19N3O3S2/c1-3-15(20)18-16(2)6-8-19(9-7-16)24(21,22)12-4-5-13-14(10-12)23-11-17-13/h3-5,10-11H,1,6-9H2,2H3,(H,18,20)
InChIKeyHRBVOXUBKMEVAY-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.14
Rot. Bonds4

About N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide

N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide (PubChem CID 89236543) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide
PubChem CID89236543
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC NameN-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C16H19N3O3S2/c1-3-15(20)18-16(2)6-8-19(9-7-16)24(21,22)12-4-5-13-14(10-12)23-11-17-13/h3-5,10-11H,1,6-9H2,2H3,(H,18,20)
InChIKeyHRBVOXUBKMEVAY-UHFFFAOYSA-N
XLogP2.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide (CID 89236543) is N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide is C=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc3ncsc3c2)CC1.
What is the InChIKey of N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide?
The InChIKey is HRBVOXUBKMEVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-3-15(20)18-16(2)6-8-19(9-7-16)24(21,22)12-4-5-13-14(10-12)23-11-17-13/h3-5,10-11H,1,6-9H2,2H3,(H,18,20).
What are the key properties of N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide?
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide has a molecular weight of 365.48 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89236543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).