3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide

C16H26N4O2S2 — CID 90648131

IUPAC3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CC(O)c1cc2n(n1)CCN(C1CSCCSC1)C2
InChIInChI=1S/C16H26N4O2S2/c1-18(2)16(22)8-15(21)14-7-12-9-19(3-4-20(12)17-14)13-10-23-5-6-24-11-13/h7,13,15,21H,3-6,8-11H2,1-2H3
InChIKeyNUKNAURCEDCLFL-UHFFFAOYSA-N
MW370.54 g/mol
LogP1.06
Rot. Bonds4

About 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide

3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide (PubChem CID 90648131) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide
PubChem CID90648131
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC Name3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CC(O)c1cc2n(n1)CCN(C1CSCCSC1)C2
InChIInChI=1S/C16H26N4O2S2/c1-18(2)16(22)8-15(21)14-7-12-9-19(3-4-20(12)17-14)13-10-23-5-6-24-11-13/h7,13,15,21H,3-6,8-11H2,1-2H3
InChIKeyNUKNAURCEDCLFL-UHFFFAOYSA-N
XLogP1.06
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide?
The IUPAC name of 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide (CID 90648131) is 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide?
The canonical SMILES for 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide is CN(C)C(=O)CC(O)c1cc2n(n1)CCN(C1CSCCSC1)C2.
What is the InChIKey of 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide?
The InChIKey is NUKNAURCEDCLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-18(2)16(22)8-15(21)14-7-12-9-19(3-4-20(12)17-14)13-10-23-5-6-24-11-13/h7,13,15,21H,3-6,8-11H2,1-2H3.
What are the key properties of 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide?
3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide has a molecular weight of 370.54 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,4-dithiepan-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide is sourced from PubChem (CID 90648131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).