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

C22H22N4OS — CID 41419274

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C22H22N4OS/c27-21(11-5-12-22-25-19-9-3-4-10-20(19)28-22)23-15-17-7-1-2-8-18(17)16-26-14-6-13-24-26/h1-4,6-10,13-14H,5,11-12,15-16H2,(H,23,27)
InChIKeyOZMFZGJTTQNVOR-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.18
Rot. Bonds8

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

4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 41419274) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID41419274
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C22H22N4OS/c27-21(11-5-12-22-25-19-9-3-4-10-20(19)28-22)23-15-17-7-1-2-8-18(17)16-26-14-6-13-24-26/h1-4,6-10,13-14H,5,11-12,15-16H2,(H,23,27)
InChIKeyOZMFZGJTTQNVOR-UHFFFAOYSA-N
XLogP4.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 27887204
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
5-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pentanamide
CID 9481603
4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 56551795
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 24626792
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
3-[[4-(1,3-benzothiazol-2-yl)butanoylamino]methyl]benzamide
CID 32636652
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide (CID 41419274) is 4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide is O=C(CCCc1nc2ccccc2s1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is OZMFZGJTTQNVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c27-21(11-5-12-22-25-19-9-3-4-10-20(19)28-22)23-15-17-7-1-2-8-18(17)16-26-14-6-13-24-26/h1-4,6-10,13-14H,5,11-12,15-16H2,(H,23,27).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 390.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 41419274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).