N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

C19H32N4OS — CID 70715291

IUPACN-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESO=C(CCc1cc2n(n1)CCCNC2)NCCCSC1CCCCC1
InChIInChI=1S/C19H32N4OS/c24-19(21-11-5-13-25-18-6-2-1-3-7-18)9-8-16-14-17-15-20-10-4-12-23(17)22-16/h14,18,20H,1-13,15H2,(H,21,24)
InChIKeyZXRWDROCGJJPPD-UHFFFAOYSA-N
MW364.56 g/mol
LogP2.88
Rot. Bonds8

About N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (PubChem CID 70715291) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
PubChem CID70715291
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESO=C(CCc1cc2n(n1)CCCNC2)NCCCSC1CCCCC1
InChIInChI=1S/C19H32N4OS/c24-19(21-11-5-13-25-18-6-2-1-3-7-18)9-8-16-14-17-15-20-10-4-12-23(17)22-16/h14,18,20H,1-13,15H2,(H,21,24)
InChIKeyZXRWDROCGJJPPD-UHFFFAOYSA-N
XLogP2.88
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (CID 70715291) is N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is O=C(CCc1cc2n(n1)CCCNC2)NCCCSC1CCCCC1.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The InChIKey is ZXRWDROCGJJPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS/c24-19(21-11-5-13-25-18-6-2-1-3-7-18)9-8-16-14-17-15-20-10-4-12-23(17)22-16/h14,18,20H,1-13,15H2,(H,21,24).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide has a molecular weight of 364.56 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is sourced from PubChem (CID 70715291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).