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

C28H37N3O2S — CID 3206721

IUPACN-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide
SMILESO=C(N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37N3O2S/c32-25-24-21-8-4-5-9-22(21)34-26(24)30-23(29-25)16-31(20-6-2-1-3-7-20)27(33)28-13-17-10-18(14-28)12-19(11-17)15-28/h17-20H,1-16H2,(H,29,30,32)
InChIKeyWZFHXGITRHJFTN-UHFFFAOYSA-N
MW479.69 g/mol
LogP5.74
Rot. Bonds4

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

N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide (PubChem CID 3206721) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide
PubChem CID3206721
Molecular FormulaC28H37N3O2S
Molecular Weight479.69 g/mol
Exact Mass479.26
IUPAC NameN-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide
SMILESO=C(N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37N3O2S/c32-25-24-21-8-4-5-9-22(21)34-26(24)30-23(29-25)16-31(20-6-2-1-3-7-20)27(33)28-13-17-10-18(14-28)12-19(11-17)15-28/h17-20H,1-16H2,(H,29,30,32)
InChIKeyWZFHXGITRHJFTN-UHFFFAOYSA-N
XLogP5.74
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 650201
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 26011590
N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 17482538
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide
CID 2461098
2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2488032
2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015917
10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183787
N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
N-(1-adamantylmethyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27514236

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide (CID 3206721) is N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide is O=C(N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide?
The InChIKey is WZFHXGITRHJFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c32-25-24-21-8-4-5-9-22(21)34-26(24)30-23(29-25)16-31(20-6-2-1-3-7-20)27(33)28-13-17-10-18(14-28)12-19(11-17)15-28/h17-20H,1-16H2,(H,29,30,32).
What are the key properties of N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide?
N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide has a molecular weight of 479.69 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 3206721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).