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

C22H29N5O3S2 — CID 55503025

IUPAC2-[[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
SMILESCc1cc(NC(=O)C(C)Sc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)on1
InChIInChI=1S/C22H29N5O3S2/c1-13-12-17(30-25-13)23-19(28)14(2)31-22-24-20-18(15-8-5-6-9-16(15)32-20)21(29)27(22)11-7-10-26(3)4/h12,14H,5-11H2,1-4H3,(H,23,28)
InChIKeyWJDWZKAMAUGFKQ-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.70
Rot. Bonds8

About 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

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 (PubChem CID 55503025) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID55503025
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Name2-[[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
SMILESCc1cc(NC(=O)C(C)Sc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)on1
InChIInChI=1S/C22H29N5O3S2/c1-13-12-17(30-25-13)23-19(28)14(2)31-22-24-20-18(15-8-5-6-9-16(15)32-20)21(29)27(22)11-7-10-26(3)4/h12,14H,5-11H2,1-4H3,(H,23,28)
InChIKeyWJDWZKAMAUGFKQ-UHFFFAOYSA-N
XLogP3.70
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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

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
N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 55419217
N,N-dimethyl-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 60601674
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 4814147
(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
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46696745
N-(3-acetylphenyl)-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]propanamide
CID 4847760
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112785327
(2R)-N-cyclopropyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 7168840
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
(2S)-N-(methylcarbamoyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7876906
(2S)-N-(ethylcarbamoyl)-2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2648076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(=O)C(C)Sc2nc3sc4c(c3c(=O)n2CCCN(C)C)CCCC4)on1.
What is the InChIKey of 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?
The InChIKey is WJDWZKAMAUGFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-13-12-17(30-25-13)23-19(28)14(2)31-22-24-20-18(15-8-5-6-9-16(15)32-20)21(29)27(22)11-7-10-26(3)4/h12,14H,5-11H2,1-4H3,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 475.64 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55503025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).