N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide

C22H27N3O2S — CID 3123930

IUPACN-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide
SMILESCc1nc2sc3c(c2c(=O)n1NC(=O)C12CC4CC(CC(C4)C1)C2)CCCC3
InChIInChI=1S/C22H27N3O2S/c1-12-23-19-18(16-4-2-3-5-17(16)28-19)20(26)25(12)24-21(27)22-9-13-6-14(10-22)8-15(7-13)11-22/h13-15H,2-11H2,1H3,(H,24,27)
InChIKeyDPCUNQINHSNVOC-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.93
Rot. Bonds2

About N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide

N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide (PubChem CID 3123930) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide
PubChem CID3123930
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide
SMILESCc1nc2sc3c(c2c(=O)n1NC(=O)C12CC4CC(CC(C4)C1)C2)CCCC3
InChIInChI=1S/C22H27N3O2S/c1-12-23-19-18(16-4-2-3-5-17(16)28-19)20(26)25(12)24-21(27)22-9-13-6-14(10-22)8-15(7-13)11-22/h13-15H,2-11H2,1H3,(H,24,27)
InChIKeyDPCUNQINHSNVOC-UHFFFAOYSA-N
XLogP3.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-3-carboxamide
CID 19575101
4-iodo-1-methyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pyrazole-3-carboxamide
CID 4155918
3-[2-(1-adamantyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875618
4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
CID 17020428
4-chloro-1,3-dimethyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
CID 17020407
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4770759
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17020720
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4527982
4-bromo-1-ethyl-N-(5-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)pyrazole-3-carboxamide
CID 17020713
1-ethyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-3-carboxamide
CID 4769637
1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide
CID 17020754
N-(1-adamantyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3440602

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide?
The IUPAC name of N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide (CID 3123930) is N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide is Cc1nc2sc3c(c2c(=O)n1NC(=O)C12CC4CC(CC(C4)C1)C2)CCCC3.
What is the InChIKey of N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide?
The InChIKey is DPCUNQINHSNVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-12-23-19-18(16-4-2-3-5-17(16)28-19)20(26)25(12)24-21(27)22-9-13-6-14(10-22)8-15(7-13)11-22/h13-15H,2-11H2,1H3,(H,24,27).
What are the key properties of N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide?
N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide is sourced from PubChem (CID 3123930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).