[1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C20H22Cl2N4OS — CID 78769213

IUPAC[1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N3CCCN(C)CC3)cc12
InChIInChI=1S/C20H22Cl2N4OS/c1-13-14-11-18(19(27)25-8-4-7-24(2)9-10-25)28-20(14)26(23-13)12-15-16(21)5-3-6-17(15)22/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyVBBAFHXCKDNBCR-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.54
Rot. Bonds3

About [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78769213) has the molecular formula C20H22Cl2N4OS and a molecular weight of 437.40 g/mol. Its IUPAC name is [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78769213
Molecular FormulaC20H22Cl2N4OS
Molecular Weight437.40 g/mol
Exact Mass436.09
IUPAC Name[1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N3CCCN(C)CC3)cc12
InChIInChI=1S/C20H22Cl2N4OS/c1-13-14-11-18(19(27)25-8-4-7-24(2)9-10-25)28-20(14)26(23-13)12-15-16(21)5-3-6-17(15)22/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyVBBAFHXCKDNBCR-UHFFFAOYSA-N
XLogP4.54
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
azocan-1-yl-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 8502494
[1-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55464900
azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17423880
(2-amino-2-oxoethyl) 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2626404
1-[(2,6-dichlorophenyl)methyl]-N,3-dimethyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 78865394
[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647450
[3-methyl-1-(3-methylphenyl)thieno[3,2-d]pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 2018606
[(3R)-3-aminopyrrolidin-1-yl]-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 119412023
(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17458444
1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528241
(3-aminopiperidin-1-yl)-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 119380770

Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78769213) is [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N3CCCN(C)CC3)cc12.
What is the InChIKey of [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is VBBAFHXCKDNBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4OS/c1-13-14-11-18(19(27)25-8-4-7-24(2)9-10-25)28-20(14)26(23-13)12-15-16(21)5-3-6-17(15)22/h3,5-6,11H,4,7-10,12H2,1-2H3.
What are the key properties of [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 437.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78769213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).