O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate

C24H26FN3O4S — CID 15300997

IUPACO-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate
SMILESFc1ccc2c(C3CCN(CCCOC(=S)Nc4ccc5c(c4)OCCO5)CC3)noc2c1
InChIInChI=1S/C24H26FN3O4S/c25-17-2-4-19-21(14-17)32-27-23(19)16-6-9-28(10-7-16)8-1-11-31-24(33)26-18-3-5-20-22(15-18)30-13-12-29-20/h2-5,14-16H,1,6-13H2,(H,26,33)
InChIKeyMDKXMXWTPVHQQC-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.72
Rot. Bonds6

About O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate

O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate (PubChem CID 15300997) has the molecular formula C24H26FN3O4S and a molecular weight of 471.55 g/mol. Its IUPAC name is O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate.

Molecular Properties

Compound NameO-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate
PubChem CID15300997
Molecular FormulaC24H26FN3O4S
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC NameO-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate
SMILESFc1ccc2c(C3CCN(CCCOC(=S)Nc4ccc5c(c4)OCCO5)CC3)noc2c1
InChIInChI=1S/C24H26FN3O4S/c25-17-2-4-19-21(14-17)32-27-23(19)16-6-9-28(10-7-16)8-1-11-31-24(33)26-18-3-5-20-22(15-18)30-13-12-29-20/h2-5,14-16H,1,6-13H2,(H,26,33)
InChIKeyMDKXMXWTPVHQQC-UHFFFAOYSA-N
XLogP4.72
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide
CID 10343244
[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl N-(1,3-benzodioxol-5-yl)carbamate
CID 10719058
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
(E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide)
CID 131718778
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042
5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxy-2-methylhexa-2,4-dienenitrile
CID 123264138
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 25206209
6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164617893
3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785

Frequently Asked Questions

What is the IUPAC name of O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate?
The IUPAC name of O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate (CID 15300997) is O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate.
What is the SMILES notation for O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate?
The canonical SMILES for O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate is Fc1ccc2c(C3CCN(CCCOC(=S)Nc4ccc5c(c4)OCCO5)CC3)noc2c1.
What is the InChIKey of O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate?
The InChIKey is MDKXMXWTPVHQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c25-17-2-4-19-21(14-17)32-27-23(19)16-6-9-28(10-7-16)8-1-11-31-24(33)26-18-3-5-20-22(15-18)30-13-12-29-20/h2-5,14-16H,1,6-13H2,(H,26,33).
What are the key properties of O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate?
O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate has a molecular weight of 471.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamothioate is sourced from PubChem (CID 15300997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).