4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide

C23H27N3O3S2 — CID 1436935

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-3-25(4-2)23(27)18-9-11-19(12-10-18)31(28,29)26-15-13-17(14-16-26)22-24-20-7-5-6-8-21(20)30-22/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyVVTAGOBCXSBFQI-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.35
Rot. Bonds6

About 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide

4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide (PubChem CID 1436935) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide
PubChem CID1436935
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-3-25(4-2)23(27)18-9-11-19(12-10-18)31(28,29)26-15-13-17(14-16-26)22-24-20-7-5-6-8-21(20)30-22/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyVVTAGOBCXSBFQI-UHFFFAOYSA-N
XLogP4.35
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide (CID 1436935) is 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide?
The InChIKey is VVTAGOBCXSBFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-3-25(4-2)23(27)18-9-11-19(12-10-18)31(28,29)26-15-13-17(14-16-26)22-24-20-7-5-6-8-21(20)30-22/h5-12,17H,3-4,13-16H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide?
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide has a molecular weight of 457.62 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide is sourced from PubChem (CID 1436935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).