N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide

C25H25N3OS2 — CID 16556025

IUPACN-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
SMILESO=C(NN=C1C2CC3CC(C2)CC1C3)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H25N3OS2/c29-24(28-27-23-19-10-16-9-17(12-19)13-20(23)11-16)18-7-5-15(6-8-18)14-30-25-26-21-3-1-2-4-22(21)31-25/h1-8,16-17,19-20H,9-14H2,(H,28,29)/b27-23-
InChIKeyKPYIKPYIYXJCER-VYIQYICTSA-N
MW447.63 g/mol
LogP6.13
Rot. Bonds5

About N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide

N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide (PubChem CID 16556025) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
PubChem CID16556025
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC NameN-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
SMILESO=C(NN=C1C2CC3CC(C2)CC1C3)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H25N3OS2/c29-24(28-27-23-19-10-16-9-17(12-19)13-20(23)11-16)18-7-5-15(6-8-18)14-30-25-26-21-3-1-2-4-22(21)31-25/h1-8,16-17,19-20H,9-14H2,(H,28,29)/b27-23-
InChIKeyKPYIKPYIYXJCER-VYIQYICTSA-N
XLogP6.13
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9231645
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CID 6902283
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 75403823
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 94136580
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
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CID 2353656
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991308
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
CID 2408561
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
CID 136772575
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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide (CID 16556025) is N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide is O=C(NN=C1C2CC3CC(C2)CC1C3)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?
The InChIKey is KPYIKPYIYXJCER-VYIQYICTSA-N. The full InChI is InChI=1S/C25H25N3OS2/c29-24(28-27-23-19-10-16-9-17(12-19)13-20(23)11-16)18-7-5-15(6-8-18)14-30-25-26-21-3-1-2-4-22(21)31-25/h1-8,16-17,19-20H,9-14H2,(H,28,29)/b27-23-.
What are the key properties of N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?
N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide has a molecular weight of 447.63 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 16556025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).