N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

C21H25N5O4S — CID 71802571

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cn(C)nc2c1=O
InChIInChI=1S/C21H25N5O4S/c1-13(2)6-7-26-20(28)19-15(10-25(3)24-19)23-21(26)31-11-18(27)22-9-14-4-5-16-17(8-14)30-12-29-16/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3,(H,22,27)
InChIKeyWNBABMDLWRTCOE-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.31
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 71802571) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID71802571
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cn(C)nc2c1=O
InChIInChI=1S/C21H25N5O4S/c1-13(2)6-7-26-20(28)19-15(10-25(3)24-19)23-21(26)31-11-18(27)22-9-14-4-5-16-17(8-14)30-12-29-16/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3,(H,22,27)
InChIKeyWNBABMDLWRTCOE-UHFFFAOYSA-N
XLogP2.31
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 50789740
N-[(4-chlorophenyl)methyl]-2-[6-(cyclopropylmethyl)-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 50789725
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4693203
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 5323199
N-[(3,4-dimethylphenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50929398
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212553
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (CID 71802571) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is CC(C)CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cn(C)nc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is WNBABMDLWRTCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-13(2)6-7-26-20(28)19-15(10-25(3)24-19)23-21(26)31-11-18(27)22-9-14-4-5-16-17(8-14)30-12-29-16/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 443.53 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 71802571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).