[(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate

C16H18N4O4S — CID 59585193

IUPAC[(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate
SMILESC[C@H](OC(=O)NCCNC(=O)c1cccc(=S)n1O)c1cccnc1
InChIInChI=1S/C16H18N4O4S/c1-11(12-4-3-7-17-10-12)24-16(22)19-9-8-18-15(21)13-5-2-6-14(25)20(13)23/h2-7,10-11,23H,8-9H2,1H3,(H,18,21)(H,19,22)/t11-/m0/s1
InChIKeyHWXVCKFGMNTLGY-NSHDSACASA-N
MW362.41 g/mol
LogP2.07
Rot. Bonds6

About [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate

[(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate (PubChem CID 59585193) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate
PubChem CID59585193
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name[(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate
SMILESC[C@H](OC(=O)NCCNC(=O)c1cccc(=S)n1O)c1cccnc1
InChIInChI=1S/C16H18N4O4S/c1-11(12-4-3-7-17-10-12)24-16(22)19-9-8-18-15(21)13-5-2-6-14(25)20(13)23/h2-7,10-11,23H,8-9H2,1H3,(H,18,21)(H,19,22)/t11-/m0/s1
InChIKeyHWXVCKFGMNTLGY-NSHDSACASA-N
XLogP2.07
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl-[[3-[[[(1S)-1-pyridin-3-ylethoxy]carbonylamino]methyl]phenoxy]methyl]phosphinic acid
CID 59585236
N-[2-(methylamino)ethyl]-2-pyridin-3-ylpropanamide
CID 119500824
1-pyridin-3-ylethyl 4-bromo-1-methylpyrrole-2-carboxylate
CID 86813324
[(1R)-1-pyridin-3-ylethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 95626109
1-pyridin-3-ylethyl 1-methylpiperidine-2-carboxylate
CID 75468083
3-[(1S)-1-propan-2-yloxyethyl]pyridine
CID 134380003
4-bromo-1-propan-2-yl-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide
CID 60914798
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
N-[(2R)-2-phenylpropyl]-1-pyridin-3-ylpyrrole-2-carboxamide
CID 93055498
[(1S)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl] N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate;(4-hydroxyphenyl)methyl N-[2-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]ethyl]carbamate
CID 159234540

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate?
The IUPAC name of [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate (CID 59585193) is [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate is C[C@H](OC(=O)NCCNC(=O)c1cccc(=S)n1O)c1cccnc1.
What is the InChIKey of [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate?
The InChIKey is HWXVCKFGMNTLGY-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-11(12-4-3-7-17-10-12)24-16(22)19-9-8-18-15(21)13-5-2-6-14(25)20(13)23/h2-7,10-11,23H,8-9H2,1H3,(H,18,21)(H,19,22)/t11-/m0/s1.
What are the key properties of [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate?
[(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate has a molecular weight of 362.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-3-ylethyl] N-[2-[(1-hydroxy-6-sulfanylidenepyridine-2-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 59585193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).