N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline

C25H27F3N6OS3 — CID 176993616

IUPACN-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline
SMILESCSN(C)c1ccccc1C.N#Cc1sc(N2CCN(Sc3ccc(NC=O)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C16H14F3N5OS2.C9H13NS/c17-16(18,19)14-13(9-20)26-15(22-14)23-5-7-24(8-6-23)27-12-3-1-11(2-4-12)21-10-25;1-8-6-4-5-7-9(8)10(2)11-3/h1-4,10H,5-8H2,(H,21,25);4-7H,1-3H3
InChIKeyXCEXYYRYVXVXCR-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.14
Rot. Bonds7

About N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline

N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline (PubChem CID 176993616) has the molecular formula C25H27F3N6OS3 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline.

Molecular Properties

Compound NameN-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline
PubChem CID176993616
Molecular FormulaC25H27F3N6OS3
Molecular Weight580.73 g/mol
Exact Mass580.14
IUPAC NameN-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline
SMILESCSN(C)c1ccccc1C.N#Cc1sc(N2CCN(Sc3ccc(NC=O)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C16H14F3N5OS2.C9H13NS/c17-16(18,19)14-13(9-20)26-15(22-14)23-5-7-24(8-6-23)27-12-3-1-11(2-4-12)21-10-25;1-8-6-4-5-7-9(8)10(2)11-3/h1-4,10H,5-8H2,(H,21,25);4-7H,1-3H3
InChIKeyXCEXYYRYVXVXCR-UHFFFAOYSA-N
XLogP6.14
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline?
The IUPAC name of N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline (CID 176993616) is N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline.
What is the SMILES notation for N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline?
The canonical SMILES for N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline is CSN(C)c1ccccc1C.N#Cc1sc(N2CCN(Sc3ccc(NC=O)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline?
The InChIKey is XCEXYYRYVXVXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5OS2.C9H13NS/c17-16(18,19)14-13(9-20)26-15(22-14)23-5-7-24(8-6-23)27-12-3-1-11(2-4-12)21-10-25;1-8-6-4-5-7-9(8)10(2)11-3/h1-4,10H,5-8H2,(H,21,25);4-7H,1-3H3.
What are the key properties of N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline?
N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline has a molecular weight of 580.73 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline is sourced from PubChem (CID 176993616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).