2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride

C18H25ClN4O2S2 — CID 119427427

IUPAC2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NC1CCCNC1
InChIInChI=1S/C18H24N4O2S2.ClH/c23-15(20-11-4-3-7-19-8-11)10-25-9-14-21-17(24)16-12-5-1-2-6-13(12)26-18(16)22-14;/h11,19H,1-10H2,(H,20,23)(H,21,22,24);1H
InChIKeyFDSSUBQHQYAYKS-UHFFFAOYSA-N
MW429.01 g/mol
LogP2.39
Rot. Bonds5

About 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride (PubChem CID 119427427) has the molecular formula C18H25ClN4O2S2 and a molecular weight of 429.01 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride
PubChem CID119427427
Molecular FormulaC18H25ClN4O2S2
Molecular Weight429.01 g/mol
Exact Mass428.11
IUPAC Name2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NC1CCCNC1
InChIInChI=1S/C18H24N4O2S2.ClH/c23-15(20-11-4-3-7-19-8-11)10-25-9-14-21-17(24)16-12-5-1-2-6-13(12)26-18(16)22-14;/h11,19H,1-10H2,(H,20,23)(H,21,22,24);1H
InChIKeyFDSSUBQHQYAYKS-UHFFFAOYSA-N
XLogP2.39
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride with MolForge

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Related Compounds

N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928995
N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928867
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 55340040
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(4-phenylcyclohexyl)acetamide
CID 32935812
N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783496
N-(2-amino-2-methylpropyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide;hydrochloride
CID 119628909
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 119417068
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 29411584
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119417069
(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119243664
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride?
The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride (CID 119427427) is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride?
The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride is Cl.O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NC1CCCNC1.
What is the InChIKey of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride?
The InChIKey is FDSSUBQHQYAYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2.ClH/c23-15(20-11-4-3-7-19-8-11)10-25-9-14-21-17(24)16-12-5-1-2-6-13(12)26-18(16)22-14;/h11,19H,1-10H2,(H,20,23)(H,21,22,24);1H.
What are the key properties of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride?
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride has a molecular weight of 429.01 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119427427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).