4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

C22H31N3O3S2 — CID 3446299

IUPAC4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1
InChIInChI=1S/C22H31N3O3S2/c1-2-3-6-16-7-9-17(10-8-16)21(26)24-22-23-19-12-11-18(15-20(19)29-22)30(27,28)25-13-4-5-14-25/h11-12,15-17H,2-10,13-14H2,1H3,(H,23,24,26)
InChIKeyBWHTVGXUOZMAKK-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.02
Rot. Bonds7

About 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 3446299) has the molecular formula C22H31N3O3S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID3446299
Molecular FormulaC22H31N3O3S2
Molecular Weight449.64 g/mol
Exact Mass449.18
IUPAC Name4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1
InChIInChI=1S/C22H31N3O3S2/c1-2-3-6-16-7-9-17(10-8-16)21(26)24-22-23-19-12-11-18(15-20(19)29-22)30(27,28)25-13-4-5-14-25/h11-12,15-17H,2-10,13-14H2,1H3,(H,23,24,26)
InChIKeyBWHTVGXUOZMAKK-UHFFFAOYSA-N
XLogP5.02
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-(6-ethyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 108745483
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 4219162
cis-(1R,2S)-2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 52500457
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 55625032
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 3530771
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831705
N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 24603334
2-(2-methoxyphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 3272623
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 3446299) is 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1.
What is the InChIKey of 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is BWHTVGXUOZMAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S2/c1-2-3-6-16-7-9-17(10-8-16)21(26)24-22-23-19-12-11-18(15-20(19)29-22)30(27,28)25-13-4-5-14-25/h11-12,15-17H,2-10,13-14H2,1H3,(H,23,24,26).
What are the key properties of 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 3446299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).