[4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone

C16H20N4OS — CID 126838578

IUPAC[4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone
SMILESCn1ccc(Nc2ccc(C(=O)N3CCCSCC3)cc2)n1
InChIInChI=1S/C16H20N4OS/c1-19-9-7-15(18-19)17-14-5-3-13(4-6-14)16(21)20-8-2-11-22-12-10-20/h3-7,9H,2,8,10-12H2,1H3,(H,17,18)
InChIKeyJGFFFOWWEDKMRP-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.74
Rot. Bonds3

About [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone

[4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 126838578) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone
PubChem CID126838578
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name[4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone
SMILESCn1ccc(Nc2ccc(C(=O)N3CCCSCC3)cc2)n1
InChIInChI=1S/C16H20N4OS/c1-19-9-7-15(18-19)17-14-5-3-13(4-6-14)16(21)20-8-2-11-22-12-10-20/h3-7,9H,2,8,10-12H2,1H3,(H,17,18)
InChIKeyJGFFFOWWEDKMRP-UHFFFAOYSA-N
XLogP2.74
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3-carboxamide
CID 169248379
N-(1-methylpyrazol-3-yl)azetidine-1-carboxamide
CID 131036172
(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 113342626
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
[6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone
CID 62177814
(2-chloro-6-hydrazinyl-4-pyridinyl)-(1,4-thiazepan-4-yl)methanone
CID 62242607
1-(1-methylpyrazol-3-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 60617048
[6-(4-chloroanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 1441202
[4-(hydroxyamino)phenyl]-piperidin-1-ylmethanone
CID 155525147
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone (CID 126838578) is [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone is Cn1ccc(Nc2ccc(C(=O)N3CCCSCC3)cc2)n1.
What is the InChIKey of [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is JGFFFOWWEDKMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-19-9-7-15(18-19)17-14-5-3-13(4-6-14)16(21)20-8-2-11-22-12-10-20/h3-7,9H,2,8,10-12H2,1H3,(H,17,18).
What are the key properties of [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone?
[4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrazol-3-yl)amino]phenyl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 126838578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).