N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline

C17H22ClN3OS — CID 168584079

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline
SMILESClc1ncc(CNc2ccc(OCCCN3CCCC3)cc2)s1
InChIInChI=1S/C17H22ClN3OS/c18-17-20-13-16(23-17)12-19-14-4-6-15(7-5-14)22-11-3-10-21-8-1-2-9-21/h4-7,13,19H,1-3,8-12H2
InChIKeyGHURYHLQEIMZJS-UHFFFAOYSA-N
MW351.90 g/mol
LogP4.27
Rot. Bonds8

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline (PubChem CID 168584079) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline
PubChem CID168584079
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline
SMILESClc1ncc(CNc2ccc(OCCCN3CCCC3)cc2)s1
InChIInChI=1S/C17H22ClN3OS/c18-17-20-13-16(23-17)12-19-14-4-6-15(7-5-14)22-11-3-10-21-8-1-2-9-21/h4-7,13,19H,1-3,8-12H2
InChIKeyGHURYHLQEIMZJS-UHFFFAOYSA-N
XLogP4.27
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-piperidin-1-ylethoxy)aniline
CID 168584019
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
CID 168583829
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline
CID 168582880
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 168582571
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methoxy]aniline
CID 168582679
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline
CID 168583067
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol
CID 168583170
[2-[4-[3-(azetidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanamine
CID 126719606
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethoxynaphthalen-2-amine
CID 168582544
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline (CID 168584079) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline is Clc1ncc(CNc2ccc(OCCCN3CCCC3)cc2)s1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline?
The InChIKey is GHURYHLQEIMZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c18-17-20-13-16(23-17)12-19-14-4-6-15(7-5-14)22-11-3-10-21-8-1-2-9-21/h4-7,13,19H,1-3,8-12H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline has a molecular weight of 351.90 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3-pyrrolidin-1-ylpropoxy)aniline is sourced from PubChem (CID 168584079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).