4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide

C22H26N6OS — CID 86969672

IUPAC4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(Cc3nc(N)c4c5c(sc4n3)CCCC5)CC2)cc1
InChIInChI=1S/C22H26N6OS/c23-20-19-16-3-1-2-4-17(16)30-22(19)26-18(25-20)13-27-9-11-28(12-10-27)15-7-5-14(6-8-15)21(24)29/h5-8H,1-4,9-13H2,(H2,24,29)(H2,23,25,26)
InChIKeyRDOMQCUXPKLAIF-UHFFFAOYSA-N
MW422.56 g/mol
LogP2.57
Rot. Bonds4

About 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide

4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 86969672) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide
PubChem CID86969672
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(Cc3nc(N)c4c5c(sc4n3)CCCC5)CC2)cc1
InChIInChI=1S/C22H26N6OS/c23-20-19-16-3-1-2-4-17(16)30-22(19)26-18(25-20)13-27-9-11-28(12-10-27)15-7-5-14(6-8-15)21(24)29/h5-8H,1-4,9-13H2,(H2,24,29)(H2,23,25,26)
InChIKeyRDOMQCUXPKLAIF-UHFFFAOYSA-N
XLogP2.57
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
CID 27922917
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]oxy]benzamide
CID 9108860
2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 34708214
2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 120774262
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate
CID 25315948
2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124402
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
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701352
2-[(4-nitrophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 14639127
4-[4-(thieno[2,3-c]pyridin-2-ylmethyl)piperazin-1-yl]benzamide
CID 136553434
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide (CID 86969672) is 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(Cc3nc(N)c4c5c(sc4n3)CCCC5)CC2)cc1.
What is the InChIKey of 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is RDOMQCUXPKLAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c23-20-19-16-3-1-2-4-17(16)30-22(19)26-18(25-20)13-27-9-11-28(12-10-27)15-7-5-14(6-8-15)21(24)29/h5-8H,1-4,9-13H2,(H2,24,29)(H2,23,25,26).
What are the key properties of 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide?
4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 422.56 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 86969672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).