3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

C27H26FN3O3S — CID 4060932

IUPAC3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-16-34-23-14-12-22(13-15-23)29-26(33)24-17-25(32)31(18-19-8-10-20(28)11-9-19)27(35-24)30-21-6-4-3-5-7-21/h3-15,24H,2,16-18H2,1H3,(H,29,33)/b30-27-
InChIKeyRBPRIXXQRKGPQU-IKPAITLHSA-N
MW491.59 g/mol
LogP5.78
Rot. Bonds8

About 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 4060932) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
PubChem CID4060932
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3ccccc3)S2)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-16-34-23-14-12-22(13-15-23)29-26(33)24-17-25(32)31(18-19-8-10-20(28)11-9-19)27(35-24)30-21-6-4-3-5-7-21/h3-15,24H,2,16-18H2,1H3,(H,29,33)/b30-27-
InChIKeyRBPRIXXQRKGPQU-IKPAITLHSA-N
XLogP5.78
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 40884637
3-benzyl-2-(4-chlorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4255653
(6S)-3-[(4-methoxyphenyl)methyl]-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 42588772
3-[(4-chlorophenyl)methyl]-4-oxo-N-(4-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 5083394
3-benzyl-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4275024
N-(4-ethoxyphenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139591
3-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 5206673
2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 5083392
3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4046882
3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 4228254
ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5142716
ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3955921

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 4060932) is 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3ccccc3)S2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is RBPRIXXQRKGPQU-IKPAITLHSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-2-16-34-23-14-12-22(13-15-23)29-26(33)24-17-25(32)31(18-19-8-10-20(28)11-9-19)27(35-24)30-21-6-4-3-5-7-21/h3-15,24H,2,16-18H2,1H3,(H,29,33)/b30-27-.
What are the key properties of 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4060932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).