[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate

C21H25N5O8S2 — CID 90711972

IUPAC[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(c2nc(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C3CCNCC3)cs2)C1
InChIInChI=1S/C21H25N5O8S2/c1-36(31,32)34-17-10-24(11-17)20-23-18(13-35-20)19(27)25(15-6-8-22-9-7-15)21(28)33-12-14-2-4-16(5-3-14)26(29)30/h2-5,13,15,17,22H,6-12H2,1H3
InChIKeySCUCSXDEVMKRNQ-UHFFFAOYSA-N
MW539.59 g/mol
LogP1.75
Rot. Bonds8

About [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate

[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate (PubChem CID 90711972) has the molecular formula C21H25N5O8S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
PubChem CID90711972
Molecular FormulaC21H25N5O8S2
Molecular Weight539.59 g/mol
Exact Mass539.11
IUPAC Name[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(c2nc(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C3CCNCC3)cs2)C1
InChIInChI=1S/C21H25N5O8S2/c1-36(31,32)34-17-10-24(11-17)20-23-18(13-35-20)19(27)25(15-6-8-22-9-7-15)21(28)33-12-14-2-4-16(5-3-14)26(29)30/h2-5,13,15,17,22H,6-12H2,1H3
InChIKeySCUCSXDEVMKRNQ-UHFFFAOYSA-N
XLogP1.75
TPSA161.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The IUPAC name of [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate (CID 90711972) is [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CN(c2nc(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C3CCNCC3)cs2)C1.
What is the InChIKey of [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
The InChIKey is SCUCSXDEVMKRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O8S2/c1-36(31,32)34-17-10-24(11-17)20-23-18(13-35-20)19(27)25(15-6-8-22-9-7-15)21(28)33-12-14-2-4-16(5-3-14)26(29)30/h2-5,13,15,17,22H,6-12H2,1H3.
What are the key properties of [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate?
[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate has a molecular weight of 539.59 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 90711972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).