2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide

C19H28N4O3S — CID 149482514

IUPAC2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCNC(O)Nc1nc(C)c(C(=O)Nc2c(C)cccc2CCO)s1
InChIInChI=1S/C19H28N4O3S/c1-4-5-10-20-18(26)23-19-21-13(3)16(27-19)17(25)22-15-12(2)7-6-8-14(15)9-11-24/h6-8,18,20,24,26H,4-5,9-11H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyZDNPFFZHARISAZ-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.62
Rot. Bonds10

About 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 149482514) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID149482514
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCNC(O)Nc1nc(C)c(C(=O)Nc2c(C)cccc2CCO)s1
InChIInChI=1S/C19H28N4O3S/c1-4-5-10-20-18(26)23-19-21-13(3)16(27-19)17(25)22-15-12(2)7-6-8-14(15)9-11-24/h6-8,18,20,24,26H,4-5,9-11H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyZDNPFFZHARISAZ-UHFFFAOYSA-N
XLogP2.62
TPSA106.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-ethyl-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793049
2-(butylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide;1,3-thiazole-5-carboxamide
CID 87864761
N'-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-ethyl-6-methylphenyl)oxamide
CID 108512119
N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897789
N-(4-butylphenyl)-2-(methanesulfonamido)-4-methyl-1,3-thiazole-5-carboxamide
CID 100773344
1-butyl-3-(2-ethyl-6-methylphenyl)urea
CID 4278345
N-(4-butylphenyl)-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897189
methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60594501
2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55688150
N-(2-chloro-6-methylphenyl)-4-methyl-2-[(2-methyl-1-oxopropan-2-yl)amino]-1,3-thiazole-5-carboxamide
CID 87924245
N-(2,6-diethylphenyl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16562743
2-(butylcarbamoylamino)-N-[2,4-dimethyl-5-(2-oxopropyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 58719651

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 149482514) is 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide is CCCCNC(O)Nc1nc(C)c(C(=O)Nc2c(C)cccc2CCO)s1.
What is the InChIKey of 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZDNPFFZHARISAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-4-5-10-20-18(26)23-19-21-13(3)16(27-19)17(25)22-15-12(2)7-6-8-14(15)9-11-24/h6-8,18,20,24,26H,4-5,9-11H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 2.62, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino(hydroxy)methyl]amino]-N-[2-(2-hydroxyethyl)-6-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 149482514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).