[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium

C25H30N3OS+ — CID 8916086

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(=O)N(c1ccccc1)c1nc(C[NH+](Cc2ccc(C(C)C)cc2)C2CC2)cs1
InChIInChI=1S/C25H29N3OS/c1-18(2)21-11-9-20(10-12-21)15-27(23-13-14-23)16-22-17-30-25(26-22)28(19(3)29)24-7-5-4-6-8-24/h4-12,17-18,23H,13-16H2,1-3H3/p+1
InChIKeyXUXVUMSPTDXASK-UHFFFAOYSA-O
MW420.60 g/mol
LogP4.70
Rot. Bonds8

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 8916086) has the molecular formula C25H30N3OS+ and a molecular weight of 420.60 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID8916086
Molecular FormulaC25H30N3OS+
Molecular Weight420.60 g/mol
Exact Mass420.21
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(=O)N(c1ccccc1)c1nc(C[NH+](Cc2ccc(C(C)C)cc2)C2CC2)cs1
InChIInChI=1S/C25H29N3OS/c1-18(2)21-11-9-20(10-12-21)15-27(23-13-14-23)16-22-17-30-25(26-22)28(19(3)29)24-7-5-4-6-8-24/h4-12,17-18,23H,13-16H2,1-3H3/p+1
InChIKeyXUXVUMSPTDXASK-UHFFFAOYSA-O
XLogP4.70
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium with MolForge

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Related Compounds

N-phenyl-N-[4-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 35064397
N-[4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8828563
N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8636034
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 8844815
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772074
N-[4-[[(2-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8541797
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681823
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 31274335
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2R)-2-phenylpropyl]prop-2-enamide
CID 9427302
(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543609
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
CID 71890280

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium (CID 8916086) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium is CC(=O)N(c1ccccc1)c1nc(C[NH+](Cc2ccc(C(C)C)cc2)C2CC2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is XUXVUMSPTDXASK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N3OS/c1-18(2)21-11-9-20(10-12-21)15-27(23-13-14-23)16-22-17-30-25(26-22)28(19(3)29)24-7-5-4-6-8-24/h4-12,17-18,23H,13-16H2,1-3H3/p+1.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 420.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 8916086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).