(4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone

C23H29FN4O2S — CID 139804324

IUPAC(4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone
SMILESCN1C/C(=N\O)c2c(ccn2CCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)S1
InChIInChI=1S/C23H29FN4O2S/c1-26-16-20(25-30)22-21(31-26)10-15-28(22)12-3-2-11-27-13-8-18(9-14-27)23(29)17-4-6-19(24)7-5-17/h4-7,10,15,18,30H,2-3,8-9,11-14,16H2,1H3/b25-20+
InChIKeyBGEZDBSMBDUDPS-LKUDQCMESA-N
MW444.58 g/mol
LogP4.13
Rot. Bonds7

About (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone (PubChem CID 139804324) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone
PubChem CID139804324
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name(4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone
SMILESCN1C/C(=N\O)c2c(ccn2CCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)S1
InChIInChI=1S/C23H29FN4O2S/c1-26-16-20(25-30)22-21(31-26)10-15-28(22)12-3-2-11-27-13-8-18(9-14-27)23(29)17-4-6-19(24)7-5-17/h4-7,10,15,18,30H,2-3,8-9,11-14,16H2,1H3/b25-20+
InChIKeyBGEZDBSMBDUDPS-LKUDQCMESA-N
XLogP4.13
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone (CID 139804324) is (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone is CN1C/C(=N\O)c2c(ccn2CCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)S1.
What is the InChIKey of (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone?
The InChIKey is BGEZDBSMBDUDPS-LKUDQCMESA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-26-16-20(25-30)22-21(31-26)10-15-28(22)12-3-2-11-27-13-8-18(9-14-27)23(29)17-4-6-19(24)7-5-17/h4-7,10,15,18,30H,2-3,8-9,11-14,16H2,1H3/b25-20+.
What are the key properties of (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[4-[(4E)-4-hydroxyimino-2-methyl-3H-pyrrolo[2,3-e]thiazin-5-yl]butyl]piperidin-4-yl]methanone is sourced from PubChem (CID 139804324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).