1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine

C17H20N4S — CID 57394637

IUPAC1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ncnc3c2sc2ccccc23)CC1
InChIInChI=1S/C17H20N4S/c1-20(2)12-7-9-21(10-8-12)17-16-15(18-11-19-17)13-5-3-4-6-14(13)22-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyVTJHWTSELJTFSV-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.37
Rot. Bonds2

About 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine

1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine (PubChem CID 57394637) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine
PubChem CID57394637
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(c2ncnc3c2sc2ccccc23)CC1
InChIInChI=1S/C17H20N4S/c1-20(2)12-7-9-21(10-8-12)17-16-15(18-11-19-17)13-5-3-4-6-14(13)22-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyVTJHWTSELJTFSV-UHFFFAOYSA-N
XLogP3.37
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
4-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 821835
1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 73053607
1-(2-ethyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 53212681
6-(4-ethylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433838
(4-pyridin-2-ylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone
CID 27372240
1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
CID 110433839
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
N,N-dimethyl-1-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 81223026
8-chloro-4-(1,4-diazepan-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 66740315
5-[4-(dimethylamino)piperidin-1-yl]quinolin-8-amine
CID 43585725
6-[4-(dimethylamino)piperidin-1-yl]-5-ethylpyrimidin-4-amine
CID 80793674

Frequently Asked Questions

What is the IUPAC name of 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine (CID 57394637) is 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(c2ncnc3c2sc2ccccc23)CC1.
What is the InChIKey of 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine?
The InChIKey is VTJHWTSELJTFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-20(2)12-7-9-21(10-8-12)17-16-15(18-11-19-17)13-5-3-4-6-14(13)22-16/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine?
1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine has a molecular weight of 312.44 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 57394637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).