2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C20H20N4O3S2 — CID 2300983

IUPAC2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C20H20N4O3S2/c25-16(22-20-21-14-8-4-5-9-15(14)29-20)11-28-19-23-17(26)13(18(27)24-19)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,21,22,25)(H2,23,24,26,27)
InChIKeyCPKIPOZPHWXUSG-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.13
Rot. Bonds6

About 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2300983) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID2300983
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C20H20N4O3S2/c25-16(22-20-21-14-8-4-5-9-15(14)29-20)11-28-19-23-17(26)13(18(27)24-19)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,21,22,25)(H2,23,24,26,27)
InChIKeyCPKIPOZPHWXUSG-UHFFFAOYSA-N
XLogP3.13
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2449899
4-benzoyl-N-((4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)carbamothioyl)benzamide
CID 4177688
1-Benzoyl-3-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-thiourea
CID 805934
2-(benzylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 1094096
2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2190013
N-(6-methyl-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-3-(phenylthio)propanamide
CID 5004676
N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
CID 46887076
(3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
CID 46887077
(3S)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
CID 46887078
N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
CID 71458814
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 733834
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3540396

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 2300983) is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is CPKIPOZPHWXUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c25-16(22-20-21-14-8-4-5-9-15(14)29-20)11-28-19-23-17(26)13(18(27)24-19)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,21,22,25)(H2,23,24,26,27).
What are the key properties of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2300983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).