N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide

C33H26N2O2S2 — CID 19318629

IUPACN-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc3ccccc3c2)c1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C33H26N2O2S2/c1-2-29(33(37)35-27-14-5-7-16-30(27)39-31-17-8-6-15-28(31)35)38-26-13-9-12-25(21-26)34-32(36)24-19-18-22-10-3-4-11-23(22)20-24/h3-21,29H,2H2,1H3,(H,34,36)
InChIKeyQBHRPFXAHZQDQB-UHFFFAOYSA-N
MW546.72 g/mol
LogP8.79
Rot. Bonds6

About N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide

N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 19318629) has the molecular formula C33H26N2O2S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID19318629
Molecular FormulaC33H26N2O2S2
Molecular Weight546.72 g/mol
Exact Mass546.14
IUPAC NameN-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc3ccccc3c2)c1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C33H26N2O2S2/c1-2-29(33(37)35-27-14-5-7-16-30(27)39-31-17-8-6-15-28(31)35)38-26-13-9-12-25(21-26)34-32(36)24-19-18-22-10-3-4-11-23(22)20-24/h3-21,29H,2H2,1H3,(H,34,36)
InChIKeyQBHRPFXAHZQDQB-UHFFFAOYSA-N
XLogP8.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318602
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300708
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908304
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300502
3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide
CID 21169066
N-[3-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908339
N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299283
3-chloro-N-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18904852
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908302
N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908164
N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]-2-phenoxyacetamide
CID 21168004
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784208

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide (CID 19318629) is N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide is CCC(Sc1cccc(NC(=O)c2ccc3ccccc3c2)c1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is QBHRPFXAHZQDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O2S2/c1-2-29(33(37)35-27-14-5-7-16-30(27)39-31-17-8-6-15-28(31)35)38-26-13-9-12-25(21-26)34-32(36)24-19-18-22-10-3-4-11-23(22)20-24/h3-21,29H,2H2,1H3,(H,34,36).
What are the key properties of N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide?
N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 19318629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).