3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C23H26N4O3S — CID 46597234

IUPAC3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCC1CCc2nc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)CCC34C)sc2C1
InChIInChI=1S/C23H26N4O3S/c1-14-7-8-16-18(13-14)31-22(24-16)25-19(28)10-12-26-21(30)15-5-3-4-6-17(15)27-20(29)9-11-23(26,27)2/h3-6,14H,7-13H2,1-2H3,(H,24,25,28)
InChIKeyRBUSDTCBRVRCQK-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.60
Rot. Bonds4

About 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 46597234) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID46597234
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCC1CCc2nc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)CCC34C)sc2C1
InChIInChI=1S/C23H26N4O3S/c1-14-7-8-16-18(13-14)31-22(24-16)25-19(28)10-12-26-21(30)15-5-3-4-6-17(15)27-20(29)9-11-23(26,27)2/h3-6,14H,7-13H2,1-2H3,(H,24,25,28)
InChIKeyRBUSDTCBRVRCQK-UHFFFAOYSA-N
XLogP3.60
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-ethylsulfonylphenyl)propanamide
CID 55612952
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(methoxymethyl)phenyl]propanamide
CID 55780273
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide
CID 46597208
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
CID 55597019
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
CID 43072347
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide
CID 46438307
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide
CID 60524840
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide
CID 48874765
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide
CID 55605119
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 35218212
4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
CID 52536446

Frequently Asked Questions

What is the IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 46597234) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is CC1CCc2nc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)CCC34C)sc2C1.
What is the InChIKey of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is RBUSDTCBRVRCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-14-7-8-16-18(13-14)31-22(24-16)25-19(28)10-12-26-21(30)15-5-3-4-6-17(15)27-20(29)9-11-23(26,27)2/h3-6,14H,7-13H2,1-2H3,(H,24,25,28).
What are the key properties of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 438.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 46597234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).