N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide

C18H30N4OS — CID 70717004

IUPACN-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C18H30N4OS/c1-24-11-8-18(23)19-13-15-12-17-14-21(9-5-10-22(17)20-15)16-6-3-2-4-7-16/h12,16H,2-11,13-14H2,1H3,(H,19,23)
InChIKeyONIUBEOECRQCMM-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.79
Rot. Bonds6

About N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide

N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide (PubChem CID 70717004) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide
PubChem CID70717004
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC NameN-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C18H30N4OS/c1-24-11-8-18(23)19-13-15-12-17-14-21(9-5-10-22(17)20-15)16-6-3-2-4-7-16/h12,16H,2-11,13-14H2,1H3,(H,19,23)
InChIKeyONIUBEOECRQCMM-UHFFFAOYSA-N
XLogP2.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide (CID 70717004) is N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2.
What is the InChIKey of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide?
The InChIKey is ONIUBEOECRQCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-24-11-8-18(23)19-13-15-12-17-14-21(9-5-10-22(17)20-15)16-6-3-2-4-7-16/h12,16H,2-11,13-14H2,1H3,(H,19,23).
What are the key properties of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide?
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide has a molecular weight of 350.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 70717004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).