(4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide

C16H28N2O4S — CID 98760987

IUPAC(4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)[C@H]1COCCO1
InChIInChI=1S/C16H28N2O4S/c1-11(2)4-5-12(3)17-15(19)13-9-23-10-18(13)16(20)14-8-21-6-7-22-14/h11-14H,4-10H2,1-3H3,(H,17,19)/t12-,13+,14+/m0/s1
InChIKeyGBKFCOXRBLWXQK-BFHYXJOUSA-N
MW344.48 g/mol
LogP1.24
Rot. Bonds6

About (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide

(4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 98760987) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID98760987
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name(4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)[C@H]1COCCO1
InChIInChI=1S/C16H28N2O4S/c1-11(2)4-5-12(3)17-15(19)13-9-23-10-18(13)16(20)14-8-21-6-7-22-14/h11-14H,4-10H2,1-3H3,(H,17,19)/t12-,13+,14+/m0/s1
InChIKeyGBKFCOXRBLWXQK-BFHYXJOUSA-N
XLogP1.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide (CID 98760987) is (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide is CC(C)CC[C@H](C)NC(=O)[C@H]1CSCN1C(=O)[C@H]1COCCO1.
What is the InChIKey of (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is GBKFCOXRBLWXQK-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-11(2)4-5-12(3)17-15(19)13-9-23-10-18(13)16(20)14-8-21-6-7-22-14/h11-14H,4-10H2,1-3H3,(H,17,19)/t12-,13+,14+/m0/s1.
What are the key properties of (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-1,4-dioxane-2-carbonyl]-N-[(2S)-5-methylhexan-2-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 98760987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).