2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H18N6OS — CID 51931655

IUPAC2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC[C@H](c4nc5ccccc5[nH]4)C3)sc2n1
InChIInChI=1S/C18H18N6OS/c1-11-9-15(25)24-17(19-11)26-18(22-24)23-8-4-5-12(10-23)16-20-13-6-2-3-7-14(13)21-16/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyUUMMXRNLWQTMBG-LBPRGKRZSA-N
MW366.45 g/mol
LogP2.72
Rot. Bonds2

About 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51931655) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51931655
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC[C@H](c4nc5ccccc5[nH]4)C3)sc2n1
InChIInChI=1S/C18H18N6OS/c1-11-9-15(25)24-17(19-11)26-18(22-24)23-8-4-5-12(10-23)16-20-13-6-2-3-7-14(13)21-16/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyUUMMXRNLWQTMBG-LBPRGKRZSA-N
XLogP2.72
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95860793
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)methanone
CID 70738252
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(dimethylamino)-6-methylpyrimidin-4-yl]methanone
CID 91946817
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
ethyl 2-[3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 21007806
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3,5-dimethyl-1H-indol-2-yl)methanone
CID 70769742
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-hydroxythian-4-yl)methanone
CID 97250540
3-(1H-benzimidazol-2-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 44754575

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51931655) is 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N3CCC[C@H](c4nc5ccccc5[nH]4)C3)sc2n1.
What is the InChIKey of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UUMMXRNLWQTMBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-11-9-15(25)24-17(19-11)26-18(22-24)23-8-4-5-12(10-23)16-20-13-6-2-3-7-14(13)21-16/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 366.45 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51931655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).