N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide

C32H28N10O3S — CID 171073488

IUPACN-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)Sc1cc(NC(=O)c3ccc4nn[nH]c4c3)ccc1N2CCN1CCOCC1)c1ccc2nn[nH]c2c1
InChIInChI=1S/C32H28N10O3S/c43-31(19-1-5-23-25(15-19)37-39-35-23)33-21-3-7-27-29(17-21)46-30-18-22(34-32(44)20-2-6-24-26(16-20)38-40-36-24)4-8-28(30)42(27)10-9-41-11-13-45-14-12-41/h1-8,15-18H,9-14H2,(H,33,43)(H,34,44)(H,35,37,39)(H,36,38,40)
InChIKeyVBJNMLUNQGCOSI-UHFFFAOYSA-N
MW632.71 g/mol
LogP4.67
Rot. Bonds7

About N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide

N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide (PubChem CID 171073488) has the molecular formula C32H28N10O3S and a molecular weight of 632.71 g/mol. Its IUPAC name is N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide
PubChem CID171073488
Molecular FormulaC32H28N10O3S
Molecular Weight632.71 g/mol
Exact Mass632.21
IUPAC NameN-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)Sc1cc(NC(=O)c3ccc4nn[nH]c4c3)ccc1N2CCN1CCOCC1)c1ccc2nn[nH]c2c1
InChIInChI=1S/C32H28N10O3S/c43-31(19-1-5-23-25(15-19)37-39-35-23)33-21-3-7-27-29(17-21)46-30-18-22(34-32(44)20-2-6-24-26(16-20)38-40-36-24)4-8-28(30)42(27)10-9-41-11-13-45-14-12-41/h1-8,15-18H,9-14H2,(H,33,43)(H,34,44)(H,35,37,39)(H,36,38,40)
InChIKeyVBJNMLUNQGCOSI-UHFFFAOYSA-N
XLogP4.67
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-chloro-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyridine-4-carboxamide
CID 47838444
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-3-phenothiazin-10-ylpropanamide
CID 37151951
4-[2-[3,7-bis(1H-indazol-6-yl)phenothiazin-10-yl]ethyl]morpholine
CID 171073413
N-(3,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)benzotriazole-5-carboxamide
CID 53180108
3,4-dimethoxy-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzamide
CID 112981431
3-fluoro-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 48581644
N-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-indole-6-carboxamide
CID 84561960
3-methyl-N-[1-methyl-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]benzamide
CID 4890224
3-N-(3-acetylphenyl)-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109053343
N-[2-(aminomethyl)-3H-benzimidazol-5-yl]-3-fluoro-4-morpholin-4-ylbenzamide
CID 166261890
N-(3-methylbenzimidazol-5-yl)-3-[(2-morpholin-4-ylacetyl)amino]benzamide
CID 46974295
4-[(4-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 48581606

Frequently Asked Questions

What is the IUPAC name of N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide?
The IUPAC name of N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide (CID 171073488) is N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide is O=C(Nc1ccc2c(c1)Sc1cc(NC(=O)c3ccc4nn[nH]c4c3)ccc1N2CCN1CCOCC1)c1ccc2nn[nH]c2c1.
What is the InChIKey of N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide?
The InChIKey is VBJNMLUNQGCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N10O3S/c43-31(19-1-5-23-25(15-19)37-39-35-23)33-21-3-7-27-29(17-21)46-30-18-22(34-32(44)20-2-6-24-26(16-20)38-40-36-24)4-8-28(30)42(27)10-9-41-11-13-45-14-12-41/h1-8,15-18H,9-14H2,(H,33,43)(H,34,44)(H,35,37,39)(H,36,38,40).
What are the key properties of N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide?
N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide has a molecular weight of 632.71 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3H-benzotriazole-5-carbonylamino)-10-(2-morpholin-4-ylethyl)phenothiazin-3-yl]-3H-benzotriazole-5-carboxamide is sourced from PubChem (CID 171073488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).