N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C24H29FN4O2S — CID 134157955

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H29FN4O2S/c25-19-6-1-2-7-20(19)28-16-14-27(15-17-28)12-5-11-26-23(30)10-13-29-21-8-3-4-9-22(21)32-18-24(29)31/h1-4,6-9H,5,10-18H2,(H,26,30)
InChIKeyQVGRDVMWXNKYBH-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.98
Rot. Bonds8

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 134157955) has the molecular formula C24H29FN4O2S and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID134157955
Molecular FormulaC24H29FN4O2S
Molecular Weight456.59 g/mol
Exact Mass456.20
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)CSc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H29FN4O2S/c25-19-6-1-2-7-20(19)28-16-14-27(15-17-28)12-5-11-26-23(30)10-13-29-21-8-3-4-9-22(21)32-18-24(29)31/h1-4,6-9H,5,10-18H2,(H,26,30)
InChIKeyQVGRDVMWXNKYBH-UHFFFAOYSA-N
XLogP2.98
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-Piperazinylpropylphenothiazine
CID 151090
2-(4-methylpiperazin-1-yl)-1-(10H-phenothiazin-10-yl)ethanone
CID 351907
N-(sec-butyl)-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3424085
N-cyclohexyl-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3690577
N-cyclopropyl-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 4453660
N-[2-(Piperidinyl)ethyl]-10H-phenothiazine-10-carboxamide
CID 9928503
N-{1-[3-(3-Oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-propyl]-piperidin-4-yl}-2-phenyl-acetamide
CID 44207208
3-Amino-1-phenothiazin-10-yl-propan-1-one hydrochloride
CID 23724315
Cambridge id 6788322
CID 783895
1-[2-Oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1253419
2-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 2565036
N-(3-fluorophenyl)-2-(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3236072

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (CID 134157955) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is O=C(CCN1C(=O)CSc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is QVGRDVMWXNKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S/c25-19-6-1-2-7-20(19)28-16-14-27(15-17-28)12-5-11-26-23(30)10-13-29-21-8-3-4-9-22(21)32-18-24(29)31/h1-4,6-9H,5,10-18H2,(H,26,30).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 456.59 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 134157955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).