1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone

C20H22ClN3OS — CID 3470392

IUPAC1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone
SMILESNc1nc(Nc2cccc(Cl)c2)sc1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22ClN3OS/c21-14-2-1-3-15(7-14)23-19-24-18(22)16(26-19)17(25)20-8-11-4-12(9-20)6-13(5-11)10-20/h1-3,7,11-13H,4-6,8-10,22H2,(H,23,24)
InChIKeyWIOQQMLUOLXTIQ-UHFFFAOYSA-N
MW387.94 g/mol
LogP5.52
Rot. Bonds4

About 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone

1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone (PubChem CID 3470392) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone
PubChem CID3470392
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone
SMILESNc1nc(Nc2cccc(Cl)c2)sc1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22ClN3OS/c21-14-2-1-3-15(7-14)23-19-24-18(22)16(26-19)17(25)20-8-11-4-12(9-20)6-13(5-11)10-20/h1-3,7,11-13H,4-6,8-10,22H2,(H,23,24)
InChIKeyWIOQQMLUOLXTIQ-UHFFFAOYSA-N
XLogP5.52
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 50761385
1-[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 46285576
4-amino-N-(3-chlorophenyl)-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116668436
4-amino-2-anilino-N-(5-chloro-2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 23102164
[4-amino-2-(4-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 1484799
4-N-(1-adamantyl)-6-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19143460
[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 46285896
5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid
CID 10425688
1-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]propan-1-one
CID 46285692
[4-amino-2-(2,5-dimethylanilino)-1,3-thiazol-5-yl]-(3-chlorophenyl)methanone
CID 46285852
4-amino-N-(3-chlorophenyl)-2-(dimethylamino)-1,3-thiazole-5-carboxamide
CID 116668442
2-(1-adamantylamino)-N-(3-chlorophenyl)acetamide
CID 9032168

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone?
The IUPAC name of 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone (CID 3470392) is 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone is Nc1nc(Nc2cccc(Cl)c2)sc1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone?
The InChIKey is WIOQQMLUOLXTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c21-14-2-1-3-15(7-14)23-19-24-18(22)16(26-19)17(25)20-8-11-4-12(9-20)6-13(5-11)10-20/h1-3,7,11-13H,4-6,8-10,22H2,(H,23,24).
What are the key properties of 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone?
1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone has a molecular weight of 387.94 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 3470392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).