N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide

C17H21N3O2S — CID 163305092

IUPACN-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide
SMILESO=C(CCN1CCCCCC1=O)NCc1cccc2ncsc12
InChIInChI=1S/C17H21N3O2S/c21-15(8-10-20-9-3-1-2-7-16(20)22)18-11-13-5-4-6-14-17(13)23-12-19-14/h4-6,12H,1-3,7-11H2,(H,18,21)
InChIKeyYRFOJCUWZWHJJP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.71
Rot. Bonds5

About N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide

N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide (PubChem CID 163305092) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide
PubChem CID163305092
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide
SMILESO=C(CCN1CCCCCC1=O)NCc1cccc2ncsc12
InChIInChI=1S/C17H21N3O2S/c21-15(8-10-20-9-3-1-2-7-16(20)22)18-11-13-5-4-6-14-17(13)23-12-19-14/h4-6,12H,1-3,7-11H2,(H,18,21)
InChIKeyYRFOJCUWZWHJJP-UHFFFAOYSA-N
XLogP2.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131911007
N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 118773460
N-[2-(furan-2-yl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131926036
N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(2-oxoazepan-1-yl)propanamide
CID 122562630
N-[2-hydroxy-2-(6-oxo-1H-pyridin-2-yl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
CID 163305963
N-[(4,6-dimethyl-3-pyridinyl)methyl]-4-(2-oxopiperidin-1-yl)butanamide
CID 91760078
[(1R)-2-naphthalen-1-yl-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 140880189
3-(2-oxoazepan-1-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122570220
1-[3-(2-oxoazepan-1-yl)propyl]-3-(pyridin-2-ylmethyl)urea
CID 134061158
4-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid
CID 139516844
4-[3-(2-oxopiperidin-1-yl)propanoylamino]butanamide
CID 139517074
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131930494

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide (CID 163305092) is N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide is O=C(CCN1CCCCCC1=O)NCc1cccc2ncsc12.
What is the InChIKey of N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide?
The InChIKey is YRFOJCUWZWHJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-15(8-10-20-9-3-1-2-7-16(20)22)18-11-13-5-4-6-14-17(13)23-12-19-14/h4-6,12H,1-3,7-11H2,(H,18,21).
What are the key properties of N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide?
N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide has a molecular weight of 331.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-7-ylmethyl)-3-(2-oxoazepan-1-yl)propanamide is sourced from PubChem (CID 163305092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).