(3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C15H21N5O2S2 — CID 97436091

IUPAC(3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(-c2cnc(CN3CCCC3)s2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H21N5O2S2/c1-11-17-15(20(18-11)12-4-7-24(21,22)10-12)13-8-16-14(23-13)9-19-5-2-3-6-19/h8,12H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeyVURVLXRYKIFMQR-GFCCVEGCSA-N
MW367.50 g/mol
LogP1.67
Rot. Bonds4

About (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

(3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 97436091) has the molecular formula C15H21N5O2S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID97436091
Molecular FormulaC15H21N5O2S2
Molecular Weight367.50 g/mol
Exact Mass367.11
IUPAC Name(3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(-c2cnc(CN3CCCC3)s2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H21N5O2S2/c1-11-17-15(20(18-11)12-4-7-24(21,22)10-12)13-8-16-14(23-13)9-19-5-2-3-6-19/h8,12H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeyVURVLXRYKIFMQR-GFCCVEGCSA-N
XLogP1.67
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 97436091) is (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1nc(-c2cnc(CN3CCCC3)s2)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is VURVLXRYKIFMQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N5O2S2/c1-11-17-15(20(18-11)12-4-7-24(21,22)10-12)13-8-16-14(23-13)9-19-5-2-3-6-19/h8,12H,2-7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
(3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 367.50 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97436091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).