4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide

C22H25N3O2S — CID 55782553

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O2S/c1-2-7-21(27)24-17-9-5-8-16(14-17)15-23-20(26)12-6-13-22-25-18-10-3-4-11-19(18)28-22/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3,(H,23,26)(H,24,27)
InChIKeyPOQDOMCWOTYDGT-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.67
Rot. Bonds9

About 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide (PubChem CID 55782553) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide
PubChem CID55782553
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O2S/c1-2-7-21(27)24-17-9-5-8-16(14-17)15-23-20(26)12-6-13-22-25-18-10-3-4-11-19(18)28-22/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3,(H,23,26)(H,24,27)
InChIKeyPOQDOMCWOTYDGT-UHFFFAOYSA-N
XLogP4.67
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)phenyl]butanamide
CID 32638446
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide
CID 32636652
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
4-(1,3-benzothiazol-2-yl)-N-pyridin-3-ylbutanamide
CID 51162107
1-[[3-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 55859277
4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 34544923
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55901194

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide (CID 55782553) is 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide is CCCC(=O)Nc1cccc(CNC(=O)CCCc2nc3ccccc3s2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide?
The InChIKey is POQDOMCWOTYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-7-21(27)24-17-9-5-8-16(14-17)15-23-20(26)12-6-13-22-25-18-10-3-4-11-19(18)28-22/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide has a molecular weight of 395.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide is sourced from PubChem (CID 55782553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).