N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide

C27H32N4O3S — CID 155945170

IUPACN-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCN1CCC2(CC1)CC(NC(=O)CCc1nc3sc4c(c3c(=O)[nH]1)CCCC4)c1ccccc1O2
InChIInChI=1S/C27H32N4O3S/c1-31-14-12-27(13-15-31)16-19(17-6-2-4-8-20(17)34-27)28-23(32)11-10-22-29-25(33)24-18-7-3-5-9-21(18)35-26(24)30-22/h2,4,6,8,19H,3,5,7,9-16H2,1H3,(H,28,32)(H,29,30,33)
InChIKeyUMEUBNXAEZGXAM-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.90
Rot. Bonds4

About N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide

N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 155945170) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID155945170
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCN1CCC2(CC1)CC(NC(=O)CCc1nc3sc4c(c3c(=O)[nH]1)CCCC4)c1ccccc1O2
InChIInChI=1S/C27H32N4O3S/c1-31-14-12-27(13-15-31)16-19(17-6-2-4-8-20(17)34-27)28-23(32)11-10-22-29-25(33)24-18-7-3-5-9-21(18)35-26(24)30-22/h2,4,6,8,19H,3,5,7,9-16H2,1H3,(H,28,32)(H,29,30,33)
InChIKeyUMEUBNXAEZGXAM-UHFFFAOYSA-N
XLogP3.90
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide with MolForge

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Related Compounds

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 95305113
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
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
CID 24647204
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
N-(4-benzyl-1,3-thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 167832495
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 43005069
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 55339772
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265

Frequently Asked Questions

What is the IUPAC name of N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 155945170) is N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.
What is the SMILES notation for N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is CN1CCC2(CC1)CC(NC(=O)CCc1nc3sc4c(c3c(=O)[nH]1)CCCC4)c1ccccc1O2.
What is the InChIKey of N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is UMEUBNXAEZGXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-31-14-12-27(13-15-31)16-19(17-6-2-4-8-20(17)34-27)28-23(32)11-10-22-29-25(33)24-18-7-3-5-9-21(18)35-26(24)30-22/h2,4,6,8,19H,3,5,7,9-16H2,1H3,(H,28,32)(H,29,30,33).
What are the key properties of N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 492.65 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 155945170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).