[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

C15H20N4O2S2 — CID 58110357

IUPAC[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESC=S(C)(=O)N1CCCN(C(=O)c2csc(-c3cn[nH]c3)c2)CC1
InChIInChI=1S/C15H20N4O2S2/c1-23(2,21)19-5-3-4-18(6-7-19)15(20)12-8-14(22-11-12)13-9-16-17-10-13/h8-11H,1,3-7H2,2H3,(H,16,17)
InChIKeyKOFJNIIHPUPOMC-UHFFFAOYSA-N
MW352.49 g/mol
LogP1.55
Rot. Bonds3

About [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 58110357) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID58110357
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESC=S(C)(=O)N1CCCN(C(=O)c2csc(-c3cn[nH]c3)c2)CC1
InChIInChI=1S/C15H20N4O2S2/c1-23(2,21)19-5-3-4-18(6-7-19)15(20)12-8-14(22-11-12)13-9-16-17-10-13/h8-11H,1,3-7H2,2H3,(H,16,17)
InChIKeyKOFJNIIHPUPOMC-UHFFFAOYSA-N
XLogP1.55
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
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CID 51036532
[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
CID 51036130
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
[2-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 121494580
[6-(1H-pyrazol-4-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 3931667
[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80665317
(3-chloro-5-methoxyphenyl)-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134708918
[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 60788153
(4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 58203924
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (CID 58110357) is [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is C=S(C)(=O)N1CCCN(C(=O)c2csc(-c3cn[nH]c3)c2)CC1.
What is the InChIKey of [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is KOFJNIIHPUPOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-23(2,21)19-5-3-4-18(6-7-19)15(20)12-8-14(22-11-12)13-9-16-17-10-13/h8-11H,1,3-7H2,2H3,(H,16,17).
What are the key properties of [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 352.49 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 58110357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).