N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline

C16H20ClN3S — CID 168581248

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline
SMILESCC1CCCN(c2ccccc2NCc2cnc(Cl)s2)C1
InChIInChI=1S/C16H20ClN3S/c1-12-5-4-8-20(11-12)15-7-3-2-6-14(15)18-9-13-10-19-16(17)21-13/h2-3,6-7,10,12,18H,4-5,8-9,11H2,1H3
InChIKeyYYRZKYRXBBVQAA-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.64
Rot. Bonds4

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline (PubChem CID 168581248) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline
PubChem CID168581248
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline
SMILESCC1CCCN(c2ccccc2NCc2cnc(Cl)s2)C1
InChIInChI=1S/C16H20ClN3S/c1-12-5-4-8-20(11-12)15-7-3-2-6-14(15)18-9-13-10-19-16(17)21-13/h2-3,6-7,10,12,18H,4-5,8-9,11H2,1H3
InChIKeyYYRZKYRXBBVQAA-UHFFFAOYSA-N
XLogP4.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline (CID 168581248) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline is CC1CCCN(c2ccccc2NCc2cnc(Cl)s2)C1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline?
The InChIKey is YYRZKYRXBBVQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-12-5-4-8-20(11-12)15-7-3-2-6-14(15)18-9-13-10-19-16(17)21-13/h2-3,6-7,10,12,18H,4-5,8-9,11H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline has a molecular weight of 321.88 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)aniline is sourced from PubChem (CID 168581248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).