[3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate

C31H41N6O7S+ — CID 87279217

IUPAC[3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(C4C(=O)CC(C)(C)[N+](C)(OS(C)(=O)=O)C4(C)C)cn3)cc2)no1
InChIInChI=1S/C31H40N6O7S/c1-29(2,3)24-16-25(36-43-24)35-28(40)34-21-13-11-20(12-14-21)33-27(39)22-15-10-19(18-32-22)26-23(38)17-30(4,5)37(8,31(26,6)7)44-45(9,41)42/h10-16,18,26H,17H2,1-9H3,(H2-,32,33,34,35,36,39,40)/p+1
InChIKeyQCAUZCFLKWJCTL-UHFFFAOYSA-O
MW641.77 g/mol
LogP5.21
Rot. Bonds7

About [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate

[3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate (PubChem CID 87279217) has the molecular formula C31H41N6O7S+ and a molecular weight of 641.77 g/mol. Its IUPAC name is [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate.

Molecular Properties

Compound Name[3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate
PubChem CID87279217
Molecular FormulaC31H41N6O7S+
Molecular Weight641.77 g/mol
Exact Mass641.28
IUPAC Name[3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(C4C(=O)CC(C)(C)[N+](C)(OS(C)(=O)=O)C4(C)C)cn3)cc2)no1
InChIInChI=1S/C31H40N6O7S/c1-29(2,3)24-16-25(36-43-24)35-28(40)34-21-13-11-20(12-14-21)33-27(39)22-15-10-19(18-32-22)26-23(38)17-30(4,5)37(8,31(26,6)7)44-45(9,41)42/h10-16,18,26H,17H2,1-9H3,(H2-,32,33,34,35,36,39,40)/p+1
InChIKeyQCAUZCFLKWJCTL-UHFFFAOYSA-O
XLogP5.21
TPSA169.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate?
The IUPAC name of [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate (CID 87279217) is [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate.
What is the SMILES notation for [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate?
The canonical SMILES for [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate is CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(C4C(=O)CC(C)(C)[N+](C)(OS(C)(=O)=O)C4(C)C)cn3)cc2)no1.
What is the InChIKey of [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate?
The InChIKey is QCAUZCFLKWJCTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N6O7S/c1-29(2,3)24-16-25(36-43-24)35-28(40)34-21-13-11-20(12-14-21)33-27(39)22-15-10-19(18-32-22)26-23(38)17-30(4,5)37(8,31(26,6)7)44-45(9,41)42/h10-16,18,26H,17H2,1-9H3,(H2-,32,33,34,35,36,39,40)/p+1.
What are the key properties of [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate?
[3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate has a molecular weight of 641.77 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]-1,2,2,6,6-pentamethyl-4-oxopiperidin-1-ium-1-yl] methanesulfonate is sourced from PubChem (CID 87279217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).