N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

C20H24N4O2S2 — CID 3200141

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCC(C)C4)no1
InChIInChI=1S/C20H24N4O2S2/c1-10(2)18-22-19(27-9-16(25)21-15-8-12(4)26-24-15)17-13-6-5-11(3)7-14(13)28-20(17)23-18/h8,10-11H,5-7,9H2,1-4H3,(H,21,24,25)
InChIKeyCRAFLKAIXAHKQQ-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.97
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 3200141) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID3200141
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCC(C)C4)no1
InChIInChI=1S/C20H24N4O2S2/c1-10(2)18-22-19(27-9-16(25)21-15-8-12(4)26-24-15)17-13-6-5-11(3)7-14(13)28-20(17)23-18/h8,10-11H,5-7,9H2,1-4H3,(H,21,24,25)
InChIKeyCRAFLKAIXAHKQQ-UHFFFAOYSA-N
XLogP4.97
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 3200141) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCC(C)C4)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is CRAFLKAIXAHKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-10(2)18-22-19(27-9-16(25)21-15-8-12(4)26-24-15)17-13-6-5-11(3)7-14(13)28-20(17)23-18/h8,10-11H,5-7,9H2,1-4H3,(H,21,24,25).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 416.57 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 3200141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).