4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine

C17H19ClN4S — CID 155524455

IUPAC4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine
SMILESCN1[C@@H]2CC[C@H]1C/C(=N/Nc1nc(-c3ccc(Cl)cc3)cs1)C2
InChIInChI=1S/C17H19ClN4S/c1-22-14-6-7-15(22)9-13(8-14)20-21-17-19-16(10-23-17)11-2-4-12(18)5-3-11/h2-5,10,14-15H,6-9H2,1H3,(H,19,21)/b20-13-/t14-,15+/m0/s1
InChIKeyKJOYJUNXUHXZBF-DYDKSKQESA-N
MW346.89 g/mol
LogP4.49
Rot. Bonds3

About 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine (PubChem CID 155524455) has the molecular formula C17H19ClN4S and a molecular weight of 346.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine
PubChem CID155524455
Molecular FormulaC17H19ClN4S
Molecular Weight346.89 g/mol
Exact Mass346.10
IUPAC Name4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine
SMILESCN1[C@@H]2CC[C@H]1C/C(=N/Nc1nc(-c3ccc(Cl)cc3)cs1)C2
InChIInChI=1S/C17H19ClN4S/c1-22-14-6-7-15(22)9-13(8-14)20-21-17-19-16(10-23-17)11-2-4-12(18)5-3-11/h2-5,10,14-15H,6-9H2,1H3,(H,19,21)/b20-13-/t14-,15+/m0/s1
InChIKeyKJOYJUNXUHXZBF-DYDKSKQESA-N
XLogP4.49
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.89
LogP ≤ 54.49
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

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4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
CID 52949315
N-[(4-methylcyclohexylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 19133250
4-[2-[(2Z)-2-(3-methylcyclopentylidene)hydrazinyl]-1,3-thiazol-4-yl]benzonitrile
CID 90676871
4-(4-chlorophenyl)-N-[(E)-[(1R,4R,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
CID 7431086
4-(4-chlorophenyl)-N-[(Z)-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
CID 7344988
4-(4-chlorophenyl)-N-[(Z)-[(1S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-thiazol-2-amine
CID 23376404
4-(4-chlorophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
CID 17163601
N-[(E)-(4-methylcycloheptylidene)amino]-4-phenyl-1,3-thiazol-2-amine
CID 11820967
4-(4-iodophenyl)-N-[(Z)-(2-methylcyclopentylidene)amino]-1,3-thiazol-2-amine
CID 71472465
4-(4-chlorophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878374
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996347

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine (CID 155524455) is 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine is CN1[C@@H]2CC[C@H]1C/C(=N/Nc1nc(-c3ccc(Cl)cc3)cs1)C2.
What is the InChIKey of 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine?
The InChIKey is KJOYJUNXUHXZBF-DYDKSKQESA-N. The full InChI is InChI=1S/C17H19ClN4S/c1-22-14-6-7-15(22)9-13(8-14)20-21-17-19-16(10-23-17)11-2-4-12(18)5-3-11/h2-5,10,14-15H,6-9H2,1H3,(H,19,21)/b20-13-/t14-,15+/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 346.89 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 155524455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).