methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride

C22H27ClFN7O4S2 — CID 87078448

IUPACmethyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CC[C@H](NC(=S)C(=O)Nc2ccc(F)cn2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.Cl
InChIInChI=1S/C22H26FN7O4S2.ClH/c1-29-7-5-14-16(11-29)36-21(27-14)19(32)25-15-10-30(22(33)34-2)8-6-13(15)26-20(35)18(31)28-17-4-3-12(23)9-24-17;/h3-4,9,13,15H,5-8,10-11H2,1-2H3,(H,25,32)(H,26,35)(H,24,28,31);1H/t13-,15+;/m0./s1
InChIKeyZGMRNUUHHCVXTR-NQQJLSKUSA-N
MW572.09 g/mol
LogP1.58
Rot. Bonds4

About methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride

methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride (PubChem CID 87078448) has the molecular formula C22H27ClFN7O4S2 and a molecular weight of 572.09 g/mol. Its IUPAC name is methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride
PubChem CID87078448
Molecular FormulaC22H27ClFN7O4S2
Molecular Weight572.09 g/mol
Exact Mass571.12
IUPAC Namemethyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride
SMILESCOC(=O)N1CC[C@H](NC(=S)C(=O)Nc2ccc(F)cn2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.Cl
InChIInChI=1S/C22H26FN7O4S2.ClH/c1-29-7-5-14-16(11-29)36-21(27-14)19(32)25-15-10-30(22(33)34-2)8-6-13(15)26-20(35)18(31)28-17-4-3-12(23)9-24-17;/h3-4,9,13,15H,5-8,10-11H2,1-2H3,(H,25,32)(H,26,35)(H,24,28,31);1H/t13-,15+;/m0./s1
InChIKeyZGMRNUUHHCVXTR-NQQJLSKUSA-N
XLogP1.58
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.09
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride (CID 87078448) is methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride is COC(=O)N1CC[C@H](NC(=S)C(=O)Nc2ccc(F)cn2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.Cl.
What is the InChIKey of methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride?
The InChIKey is ZGMRNUUHHCVXTR-NQQJLSKUSA-N. The full InChI is InChI=1S/C22H26FN7O4S2.ClH/c1-29-7-5-14-16(11-29)36-21(27-14)19(32)25-15-10-30(22(33)34-2)8-6-13(15)26-20(35)18(31)28-17-4-3-12(23)9-24-17;/h3-4,9,13,15H,5-8,10-11H2,1-2H3,(H,25,32)(H,26,35)(H,24,28,31);1H/t13-,15+;/m0./s1.
What are the key properties of methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride?
methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride has a molecular weight of 572.09 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 87078448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).