N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C25H29N3O4S — CID 17468783

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)c(=O)c2c1C
InChIInChI=1S/C25H29N3O4S/c1-16-17(2)33-23-22(16)24(30)28(15-27-23)10-7-21(29)26-14-25(8-3-4-9-25)18-5-6-19-20(13-18)32-12-11-31-19/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,26,29)
InChIKeyYLBDNAYAAAFVTA-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.86
Rot. Bonds6

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 17468783) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID17468783
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)c(=O)c2c1C
InChIInChI=1S/C25H29N3O4S/c1-16-17(2)33-23-22(16)24(30)28(15-27-23)10-7-21(29)26-14-25(8-3-4-9-25)18-5-6-19-20(13-18)32-12-11-31-19/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,26,29)
InChIKeyYLBDNAYAAAFVTA-UHFFFAOYSA-N
XLogP3.86
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide with MolForge

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride
CID 120891473
N-(3,4-dihydro-2H-chromen-4-yl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16619176
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethyl]propanamide
CID 133065857
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
5,6-dimethyl-3-[3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 55509450
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 47050546
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 55629089
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-[[4-(dimethylamino)phenyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148852
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]propanamide
CID 39603363
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 18148555

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 17468783) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1sc2ncn(CCC(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)c(=O)c2c1C.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is YLBDNAYAAAFVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-16-17(2)33-23-22(16)24(30)28(15-27-23)10-7-21(29)26-14-25(8-3-4-9-25)18-5-6-19-20(13-18)32-12-11-31-19/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,26,29).
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 467.59 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 17468783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).