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

C17H23ClN4S — CID 168582880

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline
SMILESCCCN1CCN(c2ccc(NCc3cnc(Cl)s3)cc2)CC1
InChIInChI=1S/C17H23ClN4S/c1-2-7-21-8-10-22(11-9-21)15-5-3-14(4-6-15)19-12-16-13-20-17(18)23-16/h3-6,13,19H,2,7-12H2,1H3
InChIKeyFIYLMBPBSRWIAA-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.94
Rot. Bonds6

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline (PubChem CID 168582880) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline
PubChem CID168582880
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline
SMILESCCCN1CCN(c2ccc(NCc3cnc(Cl)s3)cc2)CC1
InChIInChI=1S/C17H23ClN4S/c1-2-7-21-8-10-22(11-9-21)15-5-3-14(4-6-15)19-12-16-13-20-17(18)23-16/h3-6,13,19H,2,7-12H2,1H3
InChIKeyFIYLMBPBSRWIAA-UHFFFAOYSA-N
XLogP3.94
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol
CID 168580131
N-benzyl-4-(4-propylpiperazin-1-yl)aniline
CID 112721259
1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine
CID 168581633
[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 168583750
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-(3-pyrrolidin-1-ylpropoxy)aniline
CID 168584079
2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol
CID 112721270
1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one
CID 168583526
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]-4-(difluoromethyl)aniline
CID 168580395
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-morpholin-4-ylaniline
CID 168579906
4-[4-(4-propylpiperazin-1-yl)anilino]butan-1-ol
CID 112721252

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline (CID 168582880) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline is CCCN1CCN(c2ccc(NCc3cnc(Cl)s3)cc2)CC1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline?
The InChIKey is FIYLMBPBSRWIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S/c1-2-7-21-8-10-22(11-9-21)15-5-3-14(4-6-15)19-12-16-13-20-17(18)23-16/h3-6,13,19H,2,7-12H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline has a molecular weight of 350.92 g/mol, XLogP of 3.94, 6 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-(4-propylpiperazin-1-yl)aniline is sourced from PubChem (CID 168582880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).