O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

About O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 11464972) has the molecular formula C19H23N7O4S and a molecular weight of 445.51 g/mol. Its IUPAC name is O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound Name	O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID	11464972
Molecular Formula	C19H23N7O4S
Molecular Weight	445.51 g/mol
Exact Mass	445.15
IUPAC Name	O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILES	COC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4ncc[nH]4)CC3)nc2)C(=O)O1
InChI	InChI=1S/C19H23N7O4S/c1-29-18(31)23-11-14-12-26(19(28)30-14)13-2-3-15(22-10-13)24-6-8-25(9-7-24)17(27)16-20-4-5-21-16/h2-5,10,14H,6-9,11-12H2,1H3,(H,20,21)(H,23,31)/t14-/m0/s1
InChIKey	VXXUMXYWJHVHPN-AWEZNQCLSA-N
XLogP	0.61
TPSA	115.92 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The IUPAC name of O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 11464972) is O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

What is the SMILES notation for O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The canonical SMILES for O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is COC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4ncc[nH]4)CC3)nc2)C(=O)O1.

What is the InChIKey of O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The InChIKey is VXXUMXYWJHVHPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N7O4S/c1-29-18(31)23-11-14-12-26(19(28)30-14)13-2-3-15(22-10-13)24-6-8-25(9-7-24)17(27)16-20-4-5-21-16/h2-5,10,14H,6-9,11-12H2,1H3,(H,20,21)(H,23,31)/t14-/m0/s1.

What are the key properties of O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 445.51 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl N-[[(5S)-3-[6-[4-(1H-imidazole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 11464972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).