N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine

C19H17ClN4OS — CID 168582413

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
SMILESCN(C)c1ccc(-c2nc3cc(NCc4cnc(Cl)s4)ccc3o2)cc1
InChIInChI=1S/C19H17ClN4OS/c1-24(2)14-6-3-12(4-7-14)18-23-16-9-13(5-8-17(16)25-18)21-10-15-11-22-19(20)26-15/h3-9,11,21H,10H2,1-2H3
InChIKeyCGEXHCRRTBBARL-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.28
Rot. Bonds5

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine (PubChem CID 168582413) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
PubChem CID168582413
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
SMILESCN(C)c1ccc(-c2nc3cc(NCc4cnc(Cl)s4)ccc3o2)cc1
InChIInChI=1S/C19H17ClN4OS/c1-24(2)14-6-3-12(4-7-14)18-23-16-9-13(5-8-17(16)25-18)21-10-15-11-22-19(20)26-15/h3-9,11,21H,10H2,1-2H3
InChIKeyCGEXHCRRTBBARL-UHFFFAOYSA-N
XLogP5.28
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
CID 168583468
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]propanamide
CID 1361244
4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 25211870
4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
N-ethyl-2-(4-iodophenyl)-1,3-benzoxazol-5-amine
CID 91682505
1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 168581662
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoroquinolin-6-amine
CID 168581212
2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazol-5-amine
CID 882263
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-quinolin-3-ylaniline
CID 168581849
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 3013324
2-(4-iodophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91682504
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine (CID 168582413) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine is CN(C)c1ccc(-c2nc3cc(NCc4cnc(Cl)s4)ccc3o2)cc1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine?
The InChIKey is CGEXHCRRTBBARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-24(2)14-6-3-12(4-7-14)18-23-16-9-13(5-8-17(16)25-18)21-10-15-11-22-19(20)26-15/h3-9,11,21H,10H2,1-2H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine has a molecular weight of 384.89 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 168582413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).