5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide

C21H21N5OS — CID 39952254

IUPAC5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide
SMILESO=C(CCCCc1nc2ccccc2s1)Nc1ccnn1Cc1ccncc1
InChIInChI=1S/C21H21N5OS/c27-20(7-3-4-8-21-24-17-5-1-2-6-18(17)28-21)25-19-11-14-23-26(19)15-16-9-12-22-13-10-16/h1-2,5-6,9-14H,3-4,7-8,15H2,(H,25,27)
InChIKeyFWXYWJQCSIFEBN-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.29
Rot. Bonds8

About 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide

5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide (PubChem CID 39952254) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide
PubChem CID39952254
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide
SMILESO=C(CCCCc1nc2ccccc2s1)Nc1ccnn1Cc1ccncc1
InChIInChI=1S/C21H21N5OS/c27-20(7-3-4-8-21-24-17-5-1-2-6-18(17)28-21)25-19-11-14-23-26(19)15-16-9-12-22-13-10-16/h1-2,5-6,9-14H,3-4,7-8,15H2,(H,25,27)
InChIKeyFWXYWJQCSIFEBN-UHFFFAOYSA-N
XLogP4.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 34074010
5-(1,3-benzothiazol-2-yl)-N-(2-butan-2-ylpyrazol-3-yl)pentanamide
CID 134013424
5-(1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-yl)pentanamide
CID 18192870
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
4-(1,3-benzothiazol-2-yl)-N-pyridin-3-ylbutanamide
CID 51162107
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896128
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide (CID 39952254) is 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide is O=C(CCCCc1nc2ccccc2s1)Nc1ccnn1Cc1ccncc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide?
The InChIKey is FWXYWJQCSIFEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c27-20(7-3-4-8-21-24-17-5-1-2-6-18(17)28-21)25-19-11-14-23-26(19)15-16-9-12-22-13-10-16/h1-2,5-6,9-14H,3-4,7-8,15H2,(H,25,27).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide?
5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide has a molecular weight of 391.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pentanamide is sourced from PubChem (CID 39952254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).