5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide

C17H27N3O2S2 — CID 90622301

IUPAC5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C17H27N3O2S2/c21-17(4-2-1-3-16-7-10-23-24-16)19-15-11-18-20(13-15)12-14-5-8-22-9-6-14/h11,13-14,16H,1-10,12H2,(H,19,21)
InChIKeyITUDGMKPDIGQRN-UHFFFAOYSA-N
MW369.56 g/mol
LogP3.96
Rot. Bonds8

About 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide

5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide (PubChem CID 90622301) has the molecular formula C17H27N3O2S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide
PubChem CID90622301
Molecular FormulaC17H27N3O2S2
Molecular Weight369.56 g/mol
Exact Mass369.15
IUPAC Name5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C17H27N3O2S2/c21-17(4-2-1-3-16-7-10-23-24-16)19-15-11-18-20(13-15)12-14-5-8-22-9-6-14/h11,13-14,16H,1-10,12H2,(H,19,21)
InChIKeyITUDGMKPDIGQRN-UHFFFAOYSA-N
XLogP3.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]propanamide
CID 90622084
5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide
CID 96544591
4-(1,3-dioxoisoindol-2-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 90622248
2-(2,5-dioxopyrrolidin-1-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]acetamide
CID 90622210
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea
CID 90622375
2-ethyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 90622077
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea
CID 90622354
4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622120
(2R)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 124670470
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047
N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide
CID 55959922
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-phenylbenzamide
CID 90622137

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide (CID 90622301) is 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide is O=C(CCCCC1CCSS1)Nc1cnn(CC2CCOCC2)c1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide?
The InChIKey is ITUDGMKPDIGQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S2/c21-17(4-2-1-3-16-7-10-23-24-16)19-15-11-18-20(13-15)12-14-5-8-22-9-6-14/h11,13-14,16H,1-10,12H2,(H,19,21).
What are the key properties of 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide?
5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide has a molecular weight of 369.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide is sourced from PubChem (CID 90622301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).