1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide

C17H23N3O2S — CID 121128671

IUPAC1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide
SMILESCOc1ccc2sc(N3CC(C(=O)NCCC(C)C)C3)nc2c1
InChIInChI=1S/C17H23N3O2S/c1-11(2)6-7-18-16(21)12-9-20(10-12)17-19-14-8-13(22-3)4-5-15(14)23-17/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,21)
InChIKeyPIEFBQLKSRCQFI-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.90
Rot. Bonds6

About 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide

1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide (PubChem CID 121128671) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide
PubChem CID121128671
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide
SMILESCOc1ccc2sc(N3CC(C(=O)NCCC(C)C)C3)nc2c1
InChIInChI=1S/C17H23N3O2S/c1-11(2)6-7-18-16(21)12-9-20(10-12)17-19-14-8-13(22-3)4-5-15(14)23-17/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,21)
InChIKeyPIEFBQLKSRCQFI-UHFFFAOYSA-N
XLogP2.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methoxy-1,3-benzothiazol-2-yl)-N-prop-2-enylazetidine-3-carboxamide
CID 121128670
N-[2-(4-fluorophenyl)ethyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128838
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 121128686
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90604215
1-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90603999
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)azetidine-3-carboxamide
CID 121128800
N-(4-chlorophenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128719
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604201
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-methylphenyl)azetidine-3-carboxamide
CID 121128707
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)azetidine-3-carboxamide
CID 121128799
N-(2,4-dimethylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128766
N-(4-butylphenyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128713

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide?
The IUPAC name of 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide (CID 121128671) is 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide?
The canonical SMILES for 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide is COc1ccc2sc(N3CC(C(=O)NCCC(C)C)C3)nc2c1.
What is the InChIKey of 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide?
The InChIKey is PIEFBQLKSRCQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11(2)6-7-18-16(21)12-9-20(10-12)17-19-14-8-13(22-3)4-5-15(14)23-17/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,21).
What are the key properties of 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide?
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide is sourced from PubChem (CID 121128671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).