1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one

C20H21N5OS — CID 17420312

IUPAC1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C20H21N5OS/c26-16-7-10-25(11-9-22-16)19-17-14-5-1-2-6-15(14)27-20(17)24-18(23-19)13-4-3-8-21-12-13/h3-4,8,12H,1-2,5-7,9-11H2,(H,22,26)
InChIKeyNYLRMYKSCZWNQL-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.96
Rot. Bonds2

About 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one

1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 17420312) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID17420312
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C20H21N5OS/c26-16-7-10-25(11-9-22-16)19-17-14-5-1-2-6-15(14)27-20(17)24-18(23-19)13-4-3-8-21-12-13/h3-4,8,12H,1-2,5-7,9-11H2,(H,22,26)
InChIKeyNYLRMYKSCZWNQL-UHFFFAOYSA-N
XLogP2.96
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one with MolForge

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Related Compounds

2-[4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
CID 133286110
1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azetidin-3-ol
CID 133289602
3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 133497862
12-(4-propylpiperazin-4-ium-1-yl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9195121
1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 133336859
(2R)-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 122051892
10-pyridin-3-yl-12-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 26454123
5-methyl-3-[[4-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 55393748
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915
4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364518
4-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 155807821
2-[1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]acetamide
CID 133356003

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one (CID 17420312) is 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one is O=C1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1.
What is the InChIKey of 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is NYLRMYKSCZWNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c26-16-7-10-25(11-9-22-16)19-17-14-5-1-2-6-15(14)27-20(17)24-18(23-19)13-4-3-8-21-12-13/h3-4,8,12H,1-2,5-7,9-11H2,(H,22,26).
What are the key properties of 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 379.49 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 17420312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).