4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid

C17H22N4O2S — CID 22182386

IUPAC4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
SMILESCC1(Nc2ncnc3sc4c(c23)CCCC4)CCN(C(=O)O)CC1
InChIInChI=1S/C17H22N4O2S/c1-17(6-8-21(9-7-17)16(22)23)20-14-13-11-4-2-3-5-12(11)24-15(13)19-10-18-14/h10H,2-9H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyXFEOPYXNYPAPQN-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.51
Rot. Bonds2

About 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid

4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid (PubChem CID 22182386) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
PubChem CID22182386
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
SMILESCC1(Nc2ncnc3sc4c(c23)CCCC4)CCN(C(=O)O)CC1
InChIInChI=1S/C17H22N4O2S/c1-17(6-8-21(9-7-17)16(22)23)20-14-13-11-4-2-3-5-12(11)24-15(13)19-10-18-14/h10H,2-9H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyXFEOPYXNYPAPQN-UHFFFAOYSA-N
XLogP3.51
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid with MolForge

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Related Compounds

N-(1-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58218078
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
2,2-dimethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanamide
CID 60507853
1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one
CID 133285551
4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
CID 10569093
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133459143
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid?
The IUPAC name of 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid (CID 22182386) is 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid?
The canonical SMILES for 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid is CC1(Nc2ncnc3sc4c(c23)CCCC4)CCN(C(=O)O)CC1.
What is the InChIKey of 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid?
The InChIKey is XFEOPYXNYPAPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(6-8-21(9-7-17)16(22)23)20-14-13-11-4-2-3-5-12(11)24-15(13)19-10-18-14/h10H,2-9H2,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid?
4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid has a molecular weight of 346.46 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 22182386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).