2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H21N5O2S2 — CID 16670475

IUPAC2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nnsc1C(=O)N1CCC(c2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C19H21N5O2S2/c1-10-15(28-23-22-10)19(26)24-8-6-11(7-9-24)16-20-17(25)14-12-4-2-3-5-13(12)27-18(14)21-16/h11H,2-9H2,1H3,(H,20,21,25)
InChIKeyNJRFUXVSTDRWHJ-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.04
Rot. Bonds2

About 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 16670475) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID16670475
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Name2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nnsc1C(=O)N1CCC(c2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C19H21N5O2S2/c1-10-15(28-23-22-10)19(26)24-8-6-11(7-9-24)16-20-17(25)14-12-4-2-3-5-13(12)27-18(14)21-16/h11H,2-9H2,1H3,(H,20,21,25)
InChIKeyNJRFUXVSTDRWHJ-UHFFFAOYSA-N
XLogP3.04
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18524194
10-(4-hydroxypiperidine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379675
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46952289
(4-bromopiperidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 80661773
[4-(hydroxymethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 60958310
(3-chloropiperidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 65198933
2-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30830895
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidine-4-carboxamide
CID 2461099
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379471

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 16670475) is 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nnsc1C(=O)N1CCC(c2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NJRFUXVSTDRWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-10-15(28-23-22-10)19(26)24-8-6-11(7-9-24)16-20-17(25)14-12-4-2-3-5-13(12)27-18(14)21-16/h11H,2-9H2,1H3,(H,20,21,25).
What are the key properties of 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 415.54 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16670475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).