(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide

C16H17N3O5S2 — CID 27376221

IUPAC(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C16H17N3O5S2/c1-26(21,22)19-6-2-3-12(19)15(20)18-16-17-11(8-25-16)10-4-5-13-14(7-10)24-9-23-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,17,18,20)/t12-/m0/s1
InChIKeyYJFYBZXLMIQFIQ-LBPRGKRZSA-N
MW395.46 g/mol
LogP1.90
Rot. Bonds4

About (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 27376221) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID27376221
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C16H17N3O5S2/c1-26(21,22)19-6-2-3-12(19)15(20)18-16-17-11(8-25-16)10-4-5-13-14(7-10)24-9-23-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,17,18,20)/t12-/m0/s1
InChIKeyYJFYBZXLMIQFIQ-LBPRGKRZSA-N
XLogP1.90
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376218
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 41398075
(2S)-1-methylsulfonyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 27376259
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17436246
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17435413
1-methylsulfonyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 43049397
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 46629066
(2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 31290226
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 41364782
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 51189301
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861544
(2S)-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 99805629

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 27376221) is (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is YJFYBZXLMIQFIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-26(21,22)19-6-2-3-12(19)15(20)18-16-17-11(8-25-16)10-4-5-13-14(7-10)24-9-23-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,17,18,20)/t12-/m0/s1.
What are the key properties of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 27376221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).