4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide

C21H22ClNO3S — CID 100781359

IUPAC4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(OC2CSC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C21H22ClNO3S/c22-16-3-1-15(2-4-16)21(9-11-25-12-10-21)20(24)23-17-5-7-18(8-6-17)26-19-13-27-14-19/h1-8,19H,9-14H2,(H,23,24)
InChIKeyGSXSSLSUCCPQEP-UHFFFAOYSA-N
MW403.93 g/mol
LogP4.52
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide

4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide (PubChem CID 100781359) has the molecular formula C21H22ClNO3S and a molecular weight of 403.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide
PubChem CID100781359
Molecular FormulaC21H22ClNO3S
Molecular Weight403.93 g/mol
Exact Mass403.10
IUPAC Name4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(OC2CSC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C21H22ClNO3S/c22-16-3-1-15(2-4-16)21(9-11-25-12-10-21)20(24)23-17-5-7-18(8-6-17)26-19-13-27-14-19/h1-8,19H,9-14H2,(H,23,24)
InChIKeyGSXSSLSUCCPQEP-UHFFFAOYSA-N
XLogP4.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
CID 100781332
4-(4-chlorophenyl)-N-(4-cyclopentyloxyphenyl)oxane-4-carboxamide
CID 100685329
1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
CID 100781195
4-(4-chlorophenyl)-N-(4-prop-2-enoxyphenyl)oxane-4-carboxamide
CID 100781339
4-(4-chlorophenyl)-N-[4-(2-ethoxyethoxy)phenyl]oxane-4-carboxamide
CID 100685761
4-(4-chlorophenyl)-N-[4-(diethylamino)phenyl]oxane-4-carboxamide
CID 60582492
4-(4-chlorophenyl)-N-(4-cyclopentyloxy-3-methylphenyl)oxane-4-carboxamide
CID 100685863
4-(4-chlorophenyl)-N-(1H-pyrazol-4-yl)oxane-4-carboxamide
CID 71937459
1-(4-aminophenyl)-N-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 99706799
1-(4-chlorophenyl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100665527
N-(3-chloro-4-methylphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 1289148
2-[4-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]phenoxy]acetic acid
CID 100665395

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide (CID 100781359) is 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide is O=C(Nc1ccc(OC2CSC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide?
The InChIKey is GSXSSLSUCCPQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3S/c22-16-3-1-15(2-4-16)21(9-11-25-12-10-21)20(24)23-17-5-7-18(8-6-17)26-19-13-27-14-19/h1-8,19H,9-14H2,(H,23,24).
What are the key properties of 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide?
4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide has a molecular weight of 403.93 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 100781359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).