2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile

C21H28N6OS — CID 133286106

IUPAC2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H28N6OS/c22-5-6-25-7-9-27(10-8-25)20-19-16-3-1-2-4-17(16)29-21(19)24-18(23-20)15-26-11-13-28-14-12-26/h1-4,6-15H2
InChIKeyMUYIOWUXPNMIBN-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.05
Rot. Bonds4

About 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile

2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile (PubChem CID 133286106) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
PubChem CID133286106
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H28N6OS/c22-5-6-25-7-9-27(10-8-25)20-19-16-3-1-2-4-17(16)29-21(19)24-18(23-20)15-26-11-13-28-14-12-26/h1-4,6-15H2
InChIKeyMUYIOWUXPNMIBN-UHFFFAOYSA-N
XLogP2.05
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile with MolForge

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Related Compounds

4-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 2686442
2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55471259
1-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperidin-3-ol
CID 42992661
4-[[12-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 98606554
4-[[12-(3,4-dihydro-1H-isoquinolin-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 9196243
4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 4794885
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
4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
CID 133299479
[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 16773878
N-[3-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propyl]-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 162718817
N-(2-methyl-2-methylsulfanylpropyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133327361
10-[(4-methylpiperidin-1-yl)methyl]-12-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 25353726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile (CID 133286106) is 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile is N#CCN1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile?
The InChIKey is MUYIOWUXPNMIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c22-5-6-25-7-9-27(10-8-25)20-19-16-3-1-2-4-17(16)29-21(19)24-18(23-20)15-26-11-13-28-14-12-26/h1-4,6-15H2.
What are the key properties of 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile?
2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile has a molecular weight of 412.56 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 133286106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).