2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride

C16H23ClFN3O3S — CID 154897174

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride
SMILESCl.O=C(NC[C@@H]1C[C@H](F)CN1)c1ccccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H22FN3O3S.ClH/c17-12-9-13(18-10-12)11-19-16(21)14-3-1-2-4-15(14)20-5-7-24(22,23)8-6-20;/h1-4,12-13,18H,5-11H2,(H,19,21);1H/t12-,13-;/m0./s1
InChIKeyCKNGGZXNRKTUCI-QNTKWALQSA-N
MW391.90 g/mol
LogP0.77
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride (PubChem CID 154897174) has the molecular formula C16H23ClFN3O3S and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride
PubChem CID154897174
Molecular FormulaC16H23ClFN3O3S
Molecular Weight391.90 g/mol
Exact Mass391.11
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride
SMILESCl.O=C(NC[C@@H]1C[C@H](F)CN1)c1ccccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H22FN3O3S.ClH/c17-12-9-13(18-10-12)11-19-16(21)14-3-1-2-4-15(14)20-5-7-24(22,23)8-6-20;/h1-4,12-13,18H,5-11H2,(H,19,21);1H/t12-,13-;/m0./s1
InChIKeyCKNGGZXNRKTUCI-QNTKWALQSA-N
XLogP0.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-2-methylbenzamide
CID 154743912
N-[(1R,3R)-3-aminocyclopentyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)benzamide;hydrochloride
CID 154888710
N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide;hydrochloride
CID 154896280
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]propan-1-one
CID 112677314
benzyl N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70733572
1-amino-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 131038227
N-(1,4-dioxan-2-ylmethyl)-2-morpholin-4-ylbenzamide
CID 77086310
N-(1,1-dioxothian-4-yl)-2-morpholin-4-ylbenzamide
CID 91766122
2-morpholin-4-yl-N-[[(1R,2S)-2-phenylcyclopropyl]methyl]benzamide
CID 97081663
N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-6-(N-methylanilino)pyridine-3-carboxamide
CID 167920986
2-bromo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511017
N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide;hydrochloride
CID 154897182

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride (CID 154897174) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride is Cl.O=C(NC[C@@H]1C[C@H](F)CN1)c1ccccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride?
The InChIKey is CKNGGZXNRKTUCI-QNTKWALQSA-N. The full InChI is InChI=1S/C16H22FN3O3S.ClH/c17-12-9-13(18-10-12)11-19-16(21)14-3-1-2-4-15(14)20-5-7-24(22,23)8-6-20;/h1-4,12-13,18H,5-11H2,(H,19,21);1H/t12-,13-;/m0./s1.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 0.77, 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-1,4-thiazinan-4-yl)-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 154897174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).