N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide

C18H23N3O3S2 — CID 1298574

IUPACN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCCC1
InChIInChI=1S/C18H23N3O3S2/c22-17(13-6-2-1-3-7-13)20-18-19-15-9-8-14(12-16(15)25-18)26(23,24)21-10-4-5-11-21/h8-9,12-13H,1-7,10-11H2,(H,19,20,22)
InChIKeyBZNUHRWUPHOBJF-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.60
Rot. Bonds4

About N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide

N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide (PubChem CID 1298574) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
PubChem CID1298574
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCCC1
InChIInChI=1S/C18H23N3O3S2/c22-17(13-6-2-1-3-7-13)20-18-19-15-9-8-14(12-16(15)25-18)26(23,24)21-10-4-5-11-21/h8-9,12-13H,1-7,10-11H2,(H,19,20,22)
InChIKeyBZNUHRWUPHOBJF-UHFFFAOYSA-N
XLogP3.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide?
The IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide (CID 1298574) is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCCC1.
What is the InChIKey of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide?
The InChIKey is BZNUHRWUPHOBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c22-17(13-6-2-1-3-7-13)20-18-19-15-9-8-14(12-16(15)25-18)26(23,24)21-10-4-5-11-21/h8-9,12-13H,1-7,10-11H2,(H,19,20,22).
What are the key properties of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide?
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide has a molecular weight of 393.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 1298574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).