[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid

C20H27N5O4S3 — CID 122651680

IUPAC[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid
SMILESCSc1nccc(N2CCC(N(CC3CCN(S(=O)(=O)c4cccs4)C3)C(=O)O)CC2)n1
InChIInChI=1S/C20H27N5O4S3/c1-30-19-21-8-4-17(22-19)23-9-6-16(7-10-23)25(20(26)27)14-15-5-11-24(13-15)32(28,29)18-3-2-12-31-18/h2-4,8,12,15-16H,5-7,9-11,13-14H2,1H3,(H,26,27)
InChIKeyKXKKGUACFANNLJ-UHFFFAOYSA-N
MW497.67 g/mol
LogP2.92
Rot. Bonds7

About [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid

[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid (PubChem CID 122651680) has the molecular formula C20H27N5O4S3 and a molecular weight of 497.67 g/mol. Its IUPAC name is [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid
PubChem CID122651680
Molecular FormulaC20H27N5O4S3
Molecular Weight497.67 g/mol
Exact Mass497.12
IUPAC Name[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid
SMILESCSc1nccc(N2CCC(N(CC3CCN(S(=O)(=O)c4cccs4)C3)C(=O)O)CC2)n1
InChIInChI=1S/C20H27N5O4S3/c1-30-19-21-8-4-17(22-19)23-9-6-16(7-10-23)25(20(26)27)14-15-5-11-24(13-15)32(28,29)18-3-2-12-31-18/h2-4,8,12,15-16H,5-7,9-11,13-14H2,1H3,(H,26,27)
InChIKeyKXKKGUACFANNLJ-UHFFFAOYSA-N
XLogP2.92
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]ethanone
CID 171993870
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
1-thiophen-2-ylsulfonylazetidine-3-carboxylic acid
CID 25187118
(4-pyridin-2-ylpiperazin-1-yl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9111433
3-(phenoxymethyl)-1-thiophen-2-ylsulfonylpiperidine
CID 110410428
ethyl-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamic acid
CID 67136421
(2R)-4-thiophen-2-ylsulfonylpiperazine-2-carboxylic acid
CID 97169349
3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxypropanoic acid
CID 63877371
(4-methyl-1-thiophen-2-ylsulfonylpiperidin-3-yl)methanamine
CID 114960944
N'-(4-methoxypyrimidin-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carbohydrazide
CID 55619808
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid?
The IUPAC name of [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid (CID 122651680) is [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid.
What is the SMILES notation for [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid?
The canonical SMILES for [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid is CSc1nccc(N2CCC(N(CC3CCN(S(=O)(=O)c4cccs4)C3)C(=O)O)CC2)n1.
What is the InChIKey of [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid?
The InChIKey is KXKKGUACFANNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S3/c1-30-19-21-8-4-17(22-19)23-9-6-16(7-10-23)25(20(26)27)14-15-5-11-24(13-15)32(28,29)18-3-2-12-31-18/h2-4,8,12,15-16H,5-7,9-11,13-14H2,1H3,(H,26,27).
What are the key properties of [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid?
[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid has a molecular weight of 497.67 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]carbamic acid is sourced from PubChem (CID 122651680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).