N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H22N4O3S2 — CID 41170046

IUPACN-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1sc2ncn(CC(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)c(=O)c2c1C
InChIInChI=1S/C22H22N4O3S2/c1-13-14(2)30-20-19(13)21(28)25(12-23-20)11-18(27)26(10-15-6-5-9-29-15)22-24-16-7-3-4-8-17(16)31-22/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3/t15-/m1/s1
InChIKeyPGJOLSFFBDLXMV-OAHLLOKOSA-N
MW454.58 g/mol
LogP3.90
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 41170046) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID41170046
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1sc2ncn(CC(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)c(=O)c2c1C
InChIInChI=1S/C22H22N4O3S2/c1-13-14(2)30-20-19(13)21(28)25(12-23-20)11-18(27)26(10-15-6-5-9-29-15)22-24-16-7-3-4-8-17(16)31-22/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3/t15-/m1/s1
InChIKeyPGJOLSFFBDLXMV-OAHLLOKOSA-N
XLogP3.90
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55335380
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41083256
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41319643
N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 55439011
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3-methylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4016010
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 41170046) is N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1sc2ncn(CC(=O)N(C[C@H]3CCCO3)c3nc4ccccc4s3)c(=O)c2c1C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is PGJOLSFFBDLXMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-13-14(2)30-20-19(13)21(28)25(12-23-20)11-18(27)26(10-15-6-5-9-29-15)22-24-16-7-3-4-8-17(16)31-22/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3/t15-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 454.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 41170046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).