1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea

C19H27N5OS — CID 70712994

IUPAC1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCSc1ccccc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C19H27N5OS/c1-22(2)19(25)20-12-16-11-17-14-23(9-6-10-24(17)21-16)13-15-7-4-5-8-18(15)26-3/h4-5,7-8,11H,6,9-10,12-14H2,1-3H3,(H,20,25)
InChIKeyLIWISPDMISEPBK-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.78
Rot. Bonds5

About 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea

1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (PubChem CID 70712994) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
PubChem CID70712994
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCSc1ccccc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIInChI=1S/C19H27N5OS/c1-22(2)19(25)20-12-16-11-17-14-23(9-6-10-24(17)21-16)13-15-7-4-5-8-18(15)26-3/h4-5,7-8,11H,6,9-10,12-14H2,1-3H3,(H,20,25)
InChIKeyLIWISPDMISEPBK-UHFFFAOYSA-N
XLogP2.78
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (CID 70712994) is 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is CSc1ccccc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1.
What is the InChIKey of 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The InChIKey is LIWISPDMISEPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-22(2)19(25)20-12-16-11-17-14-23(9-6-10-24(17)21-16)13-15-7-4-5-8-18(15)26-3/h4-5,7-8,11H,6,9-10,12-14H2,1-3H3,(H,20,25).
What are the key properties of 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea has a molecular weight of 373.53 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[5-[(2-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is sourced from PubChem (CID 70712994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).