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

C22H29N5O3S2 — CID 39532667

IUPAC2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
SMILESCCCCCn1c(SCC(=O)Nc2nnc(C(C)C)o2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H29N5O3S2/c1-4-5-8-11-27-20(29)17-14-9-6-7-10-15(14)32-19(17)24-22(27)31-12-16(28)23-21-26-25-18(30-21)13(2)3/h13H,4-12H2,1-3H3,(H,23,26,28)
InChIKeyUUKVPNGSUNTOGL-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.76
Rot. Bonds9

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

2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide (PubChem CID 39532667) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
PubChem CID39532667
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Name2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
SMILESCCCCCn1c(SCC(=O)Nc2nnc(C(C)C)o2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H29N5O3S2/c1-4-5-8-11-27-20(29)17-14-9-6-7-10-15(14)32-19(17)24-22(27)31-12-16(28)23-21-26-25-18(30-21)13(2)3/h13H,4-12H2,1-3H3,(H,23,26,28)
InChIKeyUUKVPNGSUNTOGL-UHFFFAOYSA-N
XLogP4.76
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 43071552
N-(1-methoxypropan-2-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17480747
2-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
N-butyl-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4223322
N-(2-cyanoethyl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7817294
N-carbamoyl-3-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 24587637
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2485913
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42983885
(2S)-N-carbamoyl-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7817319
10-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7817388
2-[[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16570259

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide (CID 39532667) is 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide is CCCCCn1c(SCC(=O)Nc2nnc(C(C)C)o2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
The InChIKey is UUKVPNGSUNTOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-4-5-8-11-27-20(29)17-14-9-6-7-10-15(14)32-19(17)24-22(27)31-12-16(28)23-21-26-25-18(30-21)13(2)3/h13H,4-12H2,1-3H3,(H,23,26,28).
What are the key properties of 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?
2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide has a molecular weight of 475.64 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide is sourced from PubChem (CID 39532667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).