2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide

C14H23FN4O4S2 — CID 167750675

IUPAC2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide
SMILESO=C(CN1CCCNS1(=O)=O)N[C@@H]1CN(C(=O)C2CCSC2)C[C@@H]1F
InChIInChI=1S/C14H23FN4O4S2/c15-11-6-18(14(21)10-2-5-24-9-10)7-12(11)17-13(20)8-19-4-1-3-16-25(19,22)23/h10-12,16H,1-9H2,(H,17,20)/t10?,11-,12+/m0/s1
InChIKeyVVOSHBLMVHUDPB-GLXQMMQGSA-N
MW394.49 g/mol
LogP-1.06
Rot. Bonds4

About 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide

2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide (PubChem CID 167750675) has the molecular formula C14H23FN4O4S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide
PubChem CID167750675
Molecular FormulaC14H23FN4O4S2
Molecular Weight394.49 g/mol
Exact Mass394.11
IUPAC Name2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide
SMILESO=C(CN1CCCNS1(=O)=O)N[C@@H]1CN(C(=O)C2CCSC2)C[C@@H]1F
InChIInChI=1S/C14H23FN4O4S2/c15-11-6-18(14(21)10-2-5-24-9-10)7-12(11)17-13(20)8-19-4-1-3-16-25(19,22)23/h10-12,16H,1-9H2,(H,17,20)/t10?,11-,12+/m0/s1
InChIKeyVVOSHBLMVHUDPB-GLXQMMQGSA-N
XLogP-1.06
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

(3,3-difluoroazetidin-1-yl)-(thiolan-3-yl)methanone
CID 130744138
azepan-1-yl(thian-4-yl)methanone
CID 110856329
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(thiolan-3-yl)methanone
CID 80666150
[4-methyl-4-(methylamino)piperidin-1-yl]-(thiolan-3-yl)methanone
CID 115304651
N-cyclopropyl-2-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 163352501
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(thiolan-3-yl)methanone
CID 112627314
N-cyclopropyl-2-(1,1-dioxothiazinan-2-yl)acetamide
CID 110687634
(4-fluorocyclohexyl)-[(3S,4R)-3-fluoro-4-(iodoamino)pyrrolidin-1-yl]methanone
CID 170075717
piperazin-1-yl-[1-(thiolan-3-ylmethyl)piperidin-3-yl]methanone
CID 120836168
(4-benzylpiperidin-1-yl)-(thiolan-3-yl)methanone
CID 110855778
(4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone
CID 110854975
2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 175918432

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide (CID 167750675) is 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide is O=C(CN1CCCNS1(=O)=O)N[C@@H]1CN(C(=O)C2CCSC2)C[C@@H]1F.
What is the InChIKey of 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide?
The InChIKey is VVOSHBLMVHUDPB-GLXQMMQGSA-N. The full InChI is InChI=1S/C14H23FN4O4S2/c15-11-6-18(14(21)10-2-5-24-9-10)7-12(11)17-13(20)8-19-4-1-3-16-25(19,22)23/h10-12,16H,1-9H2,(H,17,20)/t10?,11-,12+/m0/s1.
What are the key properties of 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide?
2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide has a molecular weight of 394.49 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(3R,4S)-4-fluoro-1-(thiolane-3-carbonyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 167750675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).