N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide

C23H33N3O3S — CID 91476171

IUPACN-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCC(C)CCC(=O)NCc1nc(C(=O)NCc2ccccc2OC)cs1
InChIInChI=1S/C23H33N3O3S/c1-4-5-6-9-17(2)12-13-21(27)24-15-22-26-19(16-30-22)23(28)25-14-18-10-7-8-11-20(18)29-3/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyPIDNNVZCXKPPPE-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.69
Rot. Bonds13

About N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide

N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 91476171) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide
PubChem CID91476171
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCC(C)CCC(=O)NCc1nc(C(=O)NCc2ccccc2OC)cs1
InChIInChI=1S/C23H33N3O3S/c1-4-5-6-9-17(2)12-13-21(27)24-15-22-26-19(16-30-22)23(28)25-14-18-10-7-8-11-20(18)29-3/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyPIDNNVZCXKPPPE-UHFFFAOYSA-N
XLogP4.69
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66372645
tert-butyl N-[[4-[(2-methoxyphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 67304205
N-[(2-methoxyphenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 110694211
2-(1-aminopropyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3830982
N-[(2-methoxyphenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 11562323
2-(1-amino-3-methylbutyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3743479
2-(2-aminoethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120620520
N-[(2-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29454557
N-[(2-methoxyphenyl)methyl]-2-[2-(2-phenylethyl)-1,3-thiazol-4-yl]acetamide
CID 110389773
3-[butyl(methyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 109021987
2-(2,4-dimethoxyanilino)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 16955044
2-anilino-N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 50830665

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide (CID 91476171) is N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide is CCCCCC(C)CCC(=O)NCc1nc(C(=O)NCc2ccccc2OC)cs1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PIDNNVZCXKPPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-4-5-6-9-17(2)12-13-21(27)24-15-22-26-19(16-30-22)23(28)25-14-18-10-7-8-11-20(18)29-3/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide?
N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 431.60 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[(4-methylnonanoylamino)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91476171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).