2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide

C18H20ClN5O3S — CID 135186867

IUPAC2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)CCCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)s1
InChIInChI=1S/C18H20ClN5O3S/c1-24(2)6-3-7-26-18-21-9-15(28-18)11-4-5-12(19)13(8-11)22-16(25)14-10-27-17(20)23-14/h4-5,8-10H,3,6-7H2,1-2H3,(H2,20,23)(H,22,25)
InChIKeyRAAQEXZSAQIBOV-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.62
Rot. Bonds8

About 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide

2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 135186867) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID135186867
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)CCCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)s1
InChIInChI=1S/C18H20ClN5O3S/c1-24(2)6-3-7-26-18-21-9-15(28-18)11-4-5-12(19)13(8-11)22-16(25)14-10-27-17(20)23-14/h4-5,8-10H,3,6-7H2,1-2H3,(H2,20,23)(H,22,25)
InChIKeyRAAQEXZSAQIBOV-UHFFFAOYSA-N
XLogP3.62
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 135186867) is 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide is CN(C)CCCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)s1.
What is the InChIKey of 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is RAAQEXZSAQIBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-24(2)6-3-7-26-18-21-9-15(28-18)11-4-5-12(19)13(8-11)22-16(25)14-10-27-17(20)23-14/h4-5,8-10H,3,6-7H2,1-2H3,(H2,20,23)(H,22,25).
What are the key properties of 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 421.91 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-chloro-5-[2-[3-(dimethylamino)propoxy]-1,3-thiazol-5-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 135186867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).