2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C25H29ClN4S — CID 166380751

IUPAC2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESClc1ccc(-c2nc3c(s2)C(NCc2ccc(CN4CCNCC4)cc2)CCC3)cc1
InChIInChI=1S/C25H29ClN4S/c26-21-10-8-20(9-11-21)25-29-23-3-1-2-22(24(23)31-25)28-16-18-4-6-19(7-5-18)17-30-14-12-27-13-15-30/h4-11,22,27-28H,1-3,12-17H2
InChIKeyGLRGBEHAHBRTLH-UHFFFAOYSA-N
MW453.06 g/mol
LogP5.04
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 166380751) has the molecular formula C25H29ClN4S and a molecular weight of 453.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID166380751
Molecular FormulaC25H29ClN4S
Molecular Weight453.06 g/mol
Exact Mass452.18
IUPAC Name2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESClc1ccc(-c2nc3c(s2)C(NCc2ccc(CN4CCNCC4)cc2)CCC3)cc1
InChIInChI=1S/C25H29ClN4S/c26-21-10-8-20(9-11-21)25-29-23-3-1-2-22(24(23)31-25)28-16-18-4-6-19(7-5-18)17-30-14-12-27-13-15-30/h4-11,22,27-28H,1-3,12-17H2
InChIKeyGLRGBEHAHBRTLH-UHFFFAOYSA-N
XLogP5.04
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.06
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62080069
2-[4-(piperazin-1-ylmethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;dihydrochloride
CID 82021800
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
2-(3-bromo-4-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 82800740
2-(4-bromo-3-fluorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 81441838
3-(4-chlorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 94700421
2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
CID 10244587
2-(6-methyl-3-pyridinyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 104823158
2-(4-chlorophenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 56552077
(7S)-N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 97229799
1-[[4-(oxan-4-yl)phenyl]methyl]piperazine
CID 117405519
1-[(4-pyrrolidin-2-ylphenyl)methyl]piperazine
CID 117366264

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 166380751) is 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is Clc1ccc(-c2nc3c(s2)C(NCc2ccc(CN4CCNCC4)cc2)CCC3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is GLRGBEHAHBRTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4S/c26-21-10-8-20(9-11-21)25-29-23-3-1-2-22(24(23)31-25)28-16-18-4-6-19(7-5-18)17-30-14-12-27-13-15-30/h4-11,22,27-28H,1-3,12-17H2.
What are the key properties of 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 453.06 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 166380751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).