N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide

C21H21N3O2S — CID 34289832

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESO=C(CN1CCCCCC1=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H21N3O2S/c25-19(14-24-12-5-1-2-11-20(24)26)22-16-8-6-7-15(13-16)21-23-17-9-3-4-10-18(17)27-21/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,22,25)
InChIKeyLAESNCPZRQRPCJ-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.30
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 34289832) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide
PubChem CID34289832
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide
SMILESO=C(CN1CCCCCC1=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H21N3O2S/c25-19(14-24-12-5-1-2-11-20(24)26)22-16-8-6-7-15(13-16)21-23-17-9-3-4-10-18(17)27-21/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,22,25)
InChIKeyLAESNCPZRQRPCJ-UHFFFAOYSA-N
XLogP4.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868570
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9327000
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 32983881
N-(3-hydroxyphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 28789155
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R)-5-oxopyrrolidin-2-yl]propanamide
CID 92627494
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 55433678
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide (CID 34289832) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide is O=C(CN1CCCCCC1=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is LAESNCPZRQRPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-19(14-24-12-5-1-2-11-20(24)26)22-16-8-6-7-15(13-16)21-23-17-9-3-4-10-18(17)27-21/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,22,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 379.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 34289832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).