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

C19H27N5OS — CID 70777702

IUPAC1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCSc1ccc(CN2CCCn3nc(CNC(=O)N(C)C)cc3C2)cc1
InChIInChI=1S/C19H27N5OS/c1-22(2)19(25)20-12-16-11-17-14-23(9-4-10-24(17)21-16)13-15-5-7-18(26-3)8-6-15/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,20,25)
InChIKeyWHLLQXANXBOXRQ-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.78
Rot. Bonds5

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

1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (PubChem CID 70777702) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[5-[(4-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-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
PubChem CID70777702
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
SMILESCSc1ccc(CN2CCCn3nc(CNC(=O)N(C)C)cc3C2)cc1
InChIInChI=1S/C19H27N5OS/c1-22(2)19(25)20-12-16-11-17-14-23(9-4-10-24(17)21-16)13-15-5-7-18(26-3)8-6-15/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,20,25)
InChIKeyWHLLQXANXBOXRQ-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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Related Compounds

1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
CID 70719656
1,1-dimethyl-3-[[5-[(3-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70774205
3-[[5-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
CID 70737930
3-[[5-[(4-chloro-3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
CID 70778620
1,1-dimethyl-3-[[5-[(5-propylfuran-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70720932
3-[[5-[(2-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
CID 70747330
3-[[5-[(2-ethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
CID 70774635
1,1-dimethyl-3-[[5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea
CID 70725201
N-[[5-[(4-ethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 72842327
1,1-dimethyl-3-[[5-[(1-methylindol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]urea
CID 70760444
N,N-dimethyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70740006
3-[[5-[(1,4-dimethylpiperidin-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-1,1-dimethylurea
CID 70783814

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[5-[(4-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-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea (CID 70777702) is 1,1-dimethyl-3-[[5-[(4-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-[(4-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-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is CSc1ccc(CN2CCCn3nc(CNC(=O)N(C)C)cc3C2)cc1.
What is the InChIKey of 1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
The InChIKey is WHLLQXANXBOXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-22(2)19(25)20-12-16-11-17-14-23(9-4-10-24(17)21-16)13-15-5-7-18(26-3)8-6-15/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,20,25).
What are the key properties of 1,1-dimethyl-3-[[5-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea?
1,1-dimethyl-3-[[5-[(4-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-[(4-methylsulfanylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]urea is sourced from PubChem (CID 70777702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).