N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide

C27H29N5O2S2 — CID 91081384

IUPACN-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
SMILESCCN(c1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1)N1CCOCC1
InChIInChI=1S/C27H29N5O2S2/c1-2-32(31-13-15-34-16-14-31)21-11-12-24-25(17-21)36-27(30-24)35-18-19-7-9-20(10-8-19)26(33)29-23-6-4-3-5-22(23)28/h3-12,17H,2,13-16,18,28H2,1H3,(H,29,33)
InChIKeySVLGWZXZDHDSJX-UHFFFAOYSA-N
MW519.70 g/mol
LogP5.50
Rot. Bonds8

About N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 91081384) has the molecular formula C27H29N5O2S2 and a molecular weight of 519.70 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
PubChem CID91081384
Molecular FormulaC27H29N5O2S2
Molecular Weight519.70 g/mol
Exact Mass519.18
IUPAC NameN-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
SMILESCCN(c1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1)N1CCOCC1
InChIInChI=1S/C27H29N5O2S2/c1-2-32(31-13-15-34-16-14-31)21-11-12-24-25(17-21)36-27(30-24)35-18-19-7-9-20(10-8-19)26(33)29-23-6-4-3-5-22(23)28/h3-12,17H,2,13-16,18,28H2,1H3,(H,29,33)
InChIKeySVLGWZXZDHDSJX-UHFFFAOYSA-N
XLogP5.50
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
CID 10300469
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
CID 4020876
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513169
N-(2-aminophenyl)-4-[[6-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-2-yl]-sulfanylmethyl]benzamide
CID 87194750
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
4-ethyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 2677776
N-(2-aminophenyl)-4-[(6-methoxy-1-methylbenzimidazol-2-yl)sulfanylmethyl]benzamide;ethane
CID 143508693
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 87079051
4-tert-butyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1121336
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide
CID 2465190
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
N-(2-aminophenyl)-4-[[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]amino]methyl]benzamide
CID 87078415

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide (CID 91081384) is N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide is CCN(c1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1)N1CCOCC1.
What is the InChIKey of N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is SVLGWZXZDHDSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S2/c1-2-32(31-13-15-34-16-14-31)21-11-12-24-25(17-21)36-27(30-24)35-18-19-7-9-20(10-8-19)26(33)29-23-6-4-3-5-22(23)28/h3-12,17H,2,13-16,18,28H2,1H3,(H,29,33).
What are the key properties of N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 519.70 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[6-[ethyl(morpholin-4-yl)amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 91081384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).