ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C20H29N4O2S+ — CID 8906650

IUPACethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)Cc1csc(CC(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C20H28N4O2S/c1-5-24(12-19(26)21-14(2)3)11-17-13-27-20(23-17)10-18(25)22-16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,26)(H,22,25)/p+1
InChIKeyBQCMICMHXOPGDW-UHFFFAOYSA-O
MW389.55 g/mol
LogP1.56
Rot. Bonds9

About ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8906650) has the molecular formula C20H29N4O2S+ and a molecular weight of 389.55 g/mol. Its IUPAC name is ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Nameethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8906650
Molecular FormulaC20H29N4O2S+
Molecular Weight389.55 g/mol
Exact Mass389.20
IUPAC Nameethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)Cc1csc(CC(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C20H28N4O2S/c1-5-24(12-19(26)21-14(2)3)11-17-13-27-20(23-17)10-18(25)22-16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,26)(H,22,25)/p+1
InChIKeyBQCMICMHXOPGDW-UHFFFAOYSA-O
XLogP1.56
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8906650) is ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC[NH+](CC(=O)NC(C)C)Cc1csc(CC(=O)Nc2ccc(C)cc2)n1.
What is the InChIKey of ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is BQCMICMHXOPGDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N4O2S/c1-5-24(12-19(26)21-14(2)3)11-17-13-27-20(23-17)10-18(25)22-16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,26)(H,22,25)/p+1.
What are the key properties of ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 389.55 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8906650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).