[N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid

C22H22ClN5O4S — CID 69406681

IUPAC[N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid
SMILESCOc1ccc(-c2nsc(C)c2C(=O)N/C(=N/Cc2cc(C)c(N)c(Cl)c2)NC(=O)O)cc1
InChIInChI=1S/C22H22ClN5O4S/c1-11-8-13(9-16(23)18(11)24)10-25-21(27-22(30)31)26-20(29)17-12(2)33-28-19(17)14-4-6-15(32-3)7-5-14/h4-9H,10,24H2,1-3H3,(H,30,31)(H2,25,26,27,29)
InChIKeyBEGYGYAHDAYNPY-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.22
Rot. Bonds5

About [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid

[N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid (PubChem CID 69406681) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid
PubChem CID69406681
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name[N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid
SMILESCOc1ccc(-c2nsc(C)c2C(=O)N/C(=N/Cc2cc(C)c(N)c(Cl)c2)NC(=O)O)cc1
InChIInChI=1S/C22H22ClN5O4S/c1-11-8-13(9-16(23)18(11)24)10-25-21(27-22(30)31)26-20(29)17-12(2)33-28-19(17)14-4-6-15(32-3)7-5-14/h4-9H,10,24H2,1-3H3,(H,30,31)(H2,25,26,27,29)
InChIKeyBEGYGYAHDAYNPY-UHFFFAOYSA-N
XLogP4.22
TPSA138.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate
CID 58962973
3-(4-methoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-thiazole-4-carboxamide
CID 58962956
N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58962983
tert-butyl N-[2-[2,6-dichloro-4-[[[[(2-methylpropan-2-yl)oxycarbonylamino]-[[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]amino]methylidene]amino]methyl]anilino]-2-oxoethyl]-N-pent-4-enylcarbamate
CID 59340951
3-(4-hydroxyphenyl)-5-methyl-1,2-thiazole-4-carboxylic acid;3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxylic acid
CID 159115802
N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58771867
3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid
CID 91208227
4-amino-3-(4-methoxyphenyl)-N-propyl-1,2-thiazole-5-carboxamide
CID 52906119
4-amino-N-butyl-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
CID 52906123
2,6-bis(4-methoxyphenyl)-4-methylpyridin-3-amine
CID 66615323
2-[(4-chloro-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 110032873
N-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 19648060

Frequently Asked Questions

What is the IUPAC name of [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid?
The IUPAC name of [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid (CID 69406681) is [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid is COc1ccc(-c2nsc(C)c2C(=O)N/C(=N/Cc2cc(C)c(N)c(Cl)c2)NC(=O)O)cc1.
What is the InChIKey of [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid?
The InChIKey is BEGYGYAHDAYNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-11-8-13(9-16(23)18(11)24)10-25-21(27-22(30)31)26-20(29)17-12(2)33-28-19(17)14-4-6-15(32-3)7-5-14/h4-9H,10,24H2,1-3H3,(H,30,31)(H2,25,26,27,29).
What are the key properties of [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid?
[N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid has a molecular weight of 487.97 g/mol, XLogP of 4.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 69406681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).