3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline

C14H14ClF3N4S2 — CID 176993566

IUPAC3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline
SMILESNc1ccc(SN2CCN(c3nc(C(F)(F)F)cs3)CC2)c(Cl)c1
InChIInChI=1S/C14H14ClF3N4S2/c15-10-7-9(19)1-2-11(10)24-22-5-3-21(4-6-22)13-20-12(8-23-13)14(16,17)18/h1-2,7-8H,3-6,19H2
InChIKeyHQTLNWDMUGJWRO-UHFFFAOYSA-N
MW394.88 g/mol
LogP4.23
Rot. Bonds3

About 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline

3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline (PubChem CID 176993566) has the molecular formula C14H14ClF3N4S2 and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline.

Molecular Properties

Compound Name3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline
PubChem CID176993566
Molecular FormulaC14H14ClF3N4S2
Molecular Weight394.88 g/mol
Exact Mass394.03
IUPAC Name3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline
SMILESNc1ccc(SN2CCN(c3nc(C(F)(F)F)cs3)CC2)c(Cl)c1
InChIInChI=1S/C14H14ClF3N4S2/c15-10-7-9(19)1-2-11(10)24-22-5-3-21(4-6-22)13-20-12(8-23-13)14(16,17)18/h1-2,7-8H,3-6,19H2
InChIKeyHQTLNWDMUGJWRO-UHFFFAOYSA-N
XLogP4.23
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline?
The IUPAC name of 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline (CID 176993566) is 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline.
What is the SMILES notation for 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline?
The canonical SMILES for 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline is Nc1ccc(SN2CCN(c3nc(C(F)(F)F)cs3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline?
The InChIKey is HQTLNWDMUGJWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4S2/c15-10-7-9(19)1-2-11(10)24-22-5-3-21(4-6-22)13-20-12(8-23-13)14(16,17)18/h1-2,7-8H,3-6,19H2.
What are the key properties of 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline?
3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline has a molecular weight of 394.88 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylaniline is sourced from PubChem (CID 176993566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).