3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C22H29N5O3S2 — CID 55410242

IUPAC3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)CCSc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)no1
InChIInChI=1S/C22H29N5O3S2/c1-14-13-17(25-30-14)23-18(28)9-12-31-22-24-20-19(15-7-4-5-8-16(15)32-20)21(29)27(22)11-6-10-26(2)3/h13H,4-12H2,1-3H3,(H,23,25,28)
InChIKeyXJIIHGKEBOKVFC-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.71
Rot. Bonds9

About 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 55410242) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID55410242
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Name3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)CCSc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)no1
InChIInChI=1S/C22H29N5O3S2/c1-14-13-17(25-30-14)23-18(28)9-12-31-22-24-20-19(15-7-4-5-8-16(15)32-20)21(29)27(22)11-6-10-26(2)3/h13H,4-12H2,1-3H3,(H,23,25,28)
InChIKeyXJIIHGKEBOKVFC-UHFFFAOYSA-N
XLogP3.71
TPSA93.26 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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55503025
methyl 2-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 55517538
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 33296642
N-carbamoyl-3-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 24587637
3-[3-(dimethylamino)propyl]-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55996235
2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7587911
10-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24523950
N-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 983915
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629421
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8955732
3-methyl-2-(4-oxo-4-phenylbutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773870

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 55410242) is 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)CCSc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)no1.
What is the InChIKey of 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is XJIIHGKEBOKVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-14-13-17(25-30-14)23-18(28)9-12-31-22-24-20-19(15-7-4-5-8-16(15)32-20)21(29)27(22)11-6-10-26(2)3/h13H,4-12H2,1-3H3,(H,23,25,28).
What are the key properties of 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 475.64 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(dimethylamino)propyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 55410242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).