N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide

C14H17N5OS — CID 17383522

IUPACN-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
SMILESCn1cc(/C=N/NC(=O)CCCSc2ccccn2)cn1
InChIInChI=1S/C14H17N5OS/c1-19-11-12(10-17-19)9-16-18-13(20)5-4-8-21-14-6-2-3-7-15-14/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,18,20)/b16-9+
InChIKeyMJSCJMHPIHRUMF-CXUHLZMHSA-N
MW303.39 g/mol
LogP1.84
Rot. Bonds7

About N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide

N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide (PubChem CID 17383522) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
PubChem CID17383522
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC NameN-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
SMILESCn1cc(/C=N/NC(=O)CCCSc2ccccn2)cn1
InChIInChI=1S/C14H17N5OS/c1-19-11-12(10-17-19)9-16-18-13(20)5-4-8-21-14-6-2-3-7-15-14/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,18,20)/b16-9+
InChIKeyMJSCJMHPIHRUMF-CXUHLZMHSA-N
XLogP1.84
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-4-pyridin-2-ylsulfanylbutanamide
CID 134125900
N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
CID 17047913
N-[(4-chlorophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 749023
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
N-[(Z)-pyridin-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5424100
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400523
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135558905
2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5331422
2-pyridin-2-ylsulfanyl-N-(thiophen-2-ylmethylideneamino)acetamide
CID 749028
2-pyridin-2-ylsulfanyl-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5400534
N-[(1-phenylpyrazol-4-yl)methylideneamino]octanamide
CID 5101111

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
The IUPAC name of N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide (CID 17383522) is N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide.
What is the SMILES notation for N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
The canonical SMILES for N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide is Cn1cc(/C=N/NC(=O)CCCSc2ccccn2)cn1.
What is the InChIKey of N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
The InChIKey is MJSCJMHPIHRUMF-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-19-11-12(10-17-19)9-16-18-13(20)5-4-8-21-14-6-2-3-7-15-14/h2-3,6-7,9-11H,4-5,8H2,1H3,(H,18,20)/b16-9+.
What are the key properties of N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide has a molecular weight of 303.39 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide is sourced from PubChem (CID 17383522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).