N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide

C24H26N4O2S — CID 22516787

IUPACN-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)c1noc2c1CSc1ccccc1-2
InChIInChI=1S/C24H26N4O2S/c29-24(22-20-17-31-21-10-5-4-9-19(21)23(20)30-26-22)25-11-6-12-27-13-15-28(16-14-27)18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H,25,29)
InChIKeyTUOJCVBXBYCHDJ-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.89
Rot. Bonds6

About N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide

N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 22516787) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID22516787
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC NameN-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)c1noc2c1CSc1ccccc1-2
InChIInChI=1S/C24H26N4O2S/c29-24(22-20-17-31-21-10-5-4-9-19(21)23(20)30-26-22)25-11-6-12-27-13-15-28(16-14-27)18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H,25,29)
InChIKeyTUOJCVBXBYCHDJ-UHFFFAOYSA-N
XLogP3.89
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 22551108
3-(2-chlorophenyl)-5-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2-oxazole-4-carboxamide
CID 42224430
1-methyl-N-(3-morpholin-4-ylpropyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22517044
5-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-carboxamide
CID 38449040
N-[3-oxo-3-[3-(4-phenylpiperazin-1-yl)propylamino]propyl]benzamide
CID 43071347
N-[3-(4-methylpiperidin-1-yl)propyl]-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46271769
2,5-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224466
4-cyano-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224510
N-[3-(4-phenylpiperazin-1-yl)propyl]-4-pyrazol-1-ylbenzamide
CID 33134748
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
N-(4-propan-2-ylphenyl)-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 22516703
4-(methoxymethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 38448613

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide (CID 22516787) is N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide is O=C(NCCCN1CCN(c2ccccc2)CC1)c1noc2c1CSc1ccccc1-2.
What is the InChIKey of N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is TUOJCVBXBYCHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c29-24(22-20-17-31-21-10-5-4-9-19(21)23(20)30-26-22)25-11-6-12-27-13-15-28(16-14-27)18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H,25,29).
What are the key properties of N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide?
N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-phenylpiperazin-1-yl)propyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 22516787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).