N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide

C21H27N3O2S — CID 171835727

IUPACN-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide
SMILESO=C(CCCN1CCCC1=O)NC1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H27N3O2S/c25-19(11-5-13-24-14-6-12-20(24)26)22-16-8-2-1-7-15(16)21-23-17-9-3-4-10-18(17)27-21/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,22,25)
InChIKeyLHCVSTHKMMLGJB-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.84
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide

N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 171835727) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID171835727
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide
SMILESO=C(CCCN1CCCC1=O)NC1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H27N3O2S/c25-19(11-5-13-24-14-6-12-20(24)26)22-16-8-2-1-7-15(16)21-23-17-9-3-4-10-18(17)27-21/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,22,25)
InChIKeyLHCVSTHKMMLGJB-UHFFFAOYSA-N
XLogP3.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 171835697
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 47015050
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 94121453
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
CID 100839288
1-[[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 17392059
N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]-4-(2-oxopiperidin-1-yl)butanamide;hydrochloride
CID 154898599
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633
3-(1,3-benzothiazol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9404918
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 11936952
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11932295
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 11936958
3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 17441258

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide (CID 171835727) is N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide is O=C(CCCN1CCCC1=O)NC1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is LHCVSTHKMMLGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-19(11-5-13-24-14-6-12-20(24)26)22-16-8-2-1-7-15(16)21-23-17-9-3-4-10-18(17)27-21/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,22,25).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide?
N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 385.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)cyclohexyl]-4-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 171835727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).