1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one

C16H27N5O3S2 — CID 126900005

IUPAC1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCN(C)c1nc(CN2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)ns1
InChIInChI=1S/C16H27N5O3S2/c1-19(2)16-17-14(18-25-16)10-20-6-4-13(5-7-20)21-9-12(8-15(21)22)11-26(3,23)24/h12-13H,4-11H2,1-3H3
InChIKeyDXOQWIWKRVVKDA-UHFFFAOYSA-N
MW401.56 g/mol
LogP0.46
Rot. Bonds6

About 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one

1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one (PubChem CID 126900005) has the molecular formula C16H27N5O3S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
PubChem CID126900005
Molecular FormulaC16H27N5O3S2
Molecular Weight401.56 g/mol
Exact Mass401.16
IUPAC Name1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCN(C)c1nc(CN2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)ns1
InChIInChI=1S/C16H27N5O3S2/c1-19(2)16-17-14(18-25-16)10-20-6-4-13(5-7-20)21-9-12(8-15(21)22)11-26(3,23)24/h12-13H,4-11H2,1-3H3
InChIKeyDXOQWIWKRVVKDA-UHFFFAOYSA-N
XLogP0.46
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one (CID 126900005) is 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one is CN(C)c1nc(CN2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)ns1.
What is the InChIKey of 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
The InChIKey is DXOQWIWKRVVKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S2/c1-19(2)16-17-14(18-25-16)10-20-6-4-13(5-7-20)21-9-12(8-15(21)22)11-26(3,23)24/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one?
1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one has a molecular weight of 401.56 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 126900005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).