4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline

C14H17ClN4S2 — CID 176993476

IUPAC4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline
SMILESCNc1ccc(SN2CCN(c3nc(Cl)cs3)CC2)cc1
InChIInChI=1S/C14H17ClN4S2/c1-16-11-2-4-12(5-3-11)21-19-8-6-18(7-9-19)14-17-13(15)10-20-14/h2-5,10,16H,6-9H2,1H3
InChIKeyQMTLSYJITULYQY-UHFFFAOYSA-N
MW340.91 g/mol
LogP3.67
Rot. Bonds4

About 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline

4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline (PubChem CID 176993476) has the molecular formula C14H17ClN4S2 and a molecular weight of 340.91 g/mol. Its IUPAC name is 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline.

Molecular Properties

Compound Name4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline
PubChem CID176993476
Molecular FormulaC14H17ClN4S2
Molecular Weight340.91 g/mol
Exact Mass340.06
IUPAC Name4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline
SMILESCNc1ccc(SN2CCN(c3nc(Cl)cs3)CC2)cc1
InChIInChI=1S/C14H17ClN4S2/c1-16-11-2-4-12(5-3-11)21-19-8-6-18(7-9-19)14-17-13(15)10-20-14/h2-5,10,16H,6-9H2,1H3
InChIKeyQMTLSYJITULYQY-UHFFFAOYSA-N
XLogP3.67
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.91
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-4-chloro-1,3-thiazole
CID 83155585
4-chloro-2-(4-cyclopropylpiperazin-1-yl)-1,3-thiazole
CID 83156699
4-chloro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 83151968
4-chloro-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole
CID 83155623
1-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83155375
2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide
CID 176993511
4-chloro-2-(4-propylpiperidin-1-yl)-1,3-thiazole
CID 83155979
4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole
CID 83157208
2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-chloro-1,3-thiazole
CID 130714926
(3S)-1-(4-chloro-1,3-thiazol-2-yl)pyrrolidin-3-ol
CID 104892830
1-(4-chloro-1,3-thiazol-2-yl)-3-methylpiperidin-4-amine
CID 83155920
2-[4-(4-chloro-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 83152482

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline?
The IUPAC name of 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline (CID 176993476) is 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline.
What is the SMILES notation for 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline?
The canonical SMILES for 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline is CNc1ccc(SN2CCN(c3nc(Cl)cs3)CC2)cc1.
What is the InChIKey of 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline?
The InChIKey is QMTLSYJITULYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S2/c1-16-11-2-4-12(5-3-11)21-19-8-6-18(7-9-19)14-17-13(15)10-20-14/h2-5,10,16H,6-9H2,1H3.
What are the key properties of 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline?
4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline has a molecular weight of 340.91 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-1,3-thiazol-2-yl)piperazin-1-yl]sulfanyl-N-methylaniline is sourced from PubChem (CID 176993476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).