N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline

C17H17N3OS — CID 146141043

IUPACN-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline
SMILESc1cc(NCc2nc3c(o2)CCCC3)cc(-c2nccs2)c1
InChIInChI=1S/C17H17N3OS/c1-2-7-15-14(6-1)20-16(21-15)11-19-13-5-3-4-12(10-13)17-18-8-9-22-17/h3-5,8-10,19H,1-2,6-7,11H2
InChIKeyUNGADLCOZDUTMI-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.29
Rot. Bonds4

About N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline

N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline (PubChem CID 146141043) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline
PubChem CID146141043
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline
SMILESc1cc(NCc2nc3c(o2)CCCC3)cc(-c2nccs2)c1
InChIInChI=1S/C17H17N3OS/c1-2-7-15-14(6-1)20-16(21-15)11-19-13-5-3-4-12(10-13)17-18-8-9-22-17/h3-5,8-10,19H,1-2,6-7,11H2
InChIKeyUNGADLCOZDUTMI-UHFFFAOYSA-N
XLogP4.29
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
CID 60936182
N-[(3-bromophenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
CID 60936311
N-[(5-fluoro-2-methylphenyl)methyl]-3-(1,3-thiazol-2-yl)aniline
CID 103944201
N-cyclopentyl-3-(1,3-thiazol-2-yl)aniline
CID 54864565
ethane;N-methyl-3-(1,3-thiazol-2-yl)aniline
CID 143181511
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,3-thiazol-2-yl)aniline
CID 103276582
N-(3-ethylsulfanylpropyl)-3-(1,3-thiazol-2-yl)aniline
CID 113373272
N-heptan-4-yl-3-(1,3-thiazol-2-yl)aniline
CID 55193873
1-(2-hydroxyethyl)-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 47442231
3-(5-phenyl-1,3-oxazol-2-yl)-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 55991737
(2S)-2-amino-3-methyl-N-[3-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 61173914
3-chloro-2-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline
CID 167902333

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline (CID 146141043) is N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline is c1cc(NCc2nc3c(o2)CCCC3)cc(-c2nccs2)c1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline?
The InChIKey is UNGADLCOZDUTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-7-15-14(6-1)20-16(21-15)11-19-13-5-3-4-12(10-13)17-18-8-9-22-17/h3-5,8-10,19H,1-2,6-7,11H2.
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline?
N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline has a molecular weight of 311.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)-3-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 146141043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).