N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C21H21N3OS — CID 168576930

IUPACN-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESC(=NNc1nc(-c2ccccc2)cs1)c1cccc(COCC2CC2)c1
InChIInChI=1S/C21H21N3OS/c1-2-7-19(8-3-1)20-15-26-21(23-20)24-22-12-17-5-4-6-18(11-17)14-25-13-16-9-10-16/h1-8,11-12,15-16H,9-10,13-14H2,(H,23,24)
InChIKeyDOUQVAVKWBLIJB-UHFFFAOYSA-N
MW363.49 g/mol
LogP5.18
Rot. Bonds8

About N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168576930) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168576930
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESC(=NNc1nc(-c2ccccc2)cs1)c1cccc(COCC2CC2)c1
InChIInChI=1S/C21H21N3OS/c1-2-7-19(8-3-1)20-15-26-21(23-20)24-22-12-17-5-4-6-18(11-17)14-25-13-16-9-10-16/h1-8,11-12,15-16H,9-10,13-14H2,(H,23,24)
InChIKeyDOUQVAVKWBLIJB-UHFFFAOYSA-N
XLogP5.18
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 55.18
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

N-[[2-(cyclohexylmethoxymethyl)-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576941
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
3-[[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 168576975
N-[[4-(pentoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577123
4-methyl-N-[[3-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168617353
N-[(3-methylsulfanylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577310
2-[[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 168576992
4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 135501477
3-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168577848
N-[[3-(3,5-dichlorophenoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577542
2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626078

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168576930) is N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is C(=NNc1nc(-c2ccccc2)cs1)c1cccc(COCC2CC2)c1.
What is the InChIKey of N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is DOUQVAVKWBLIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-2-7-19(8-3-1)20-15-26-21(23-20)24-22-12-17-5-4-6-18(11-17)14-25-13-16-9-10-16/h1-8,11-12,15-16H,9-10,13-14H2,(H,23,24).
What are the key properties of N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 363.49 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168576930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).