4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile

C13H11ClN4S — CID 106596110

IUPAC4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(Nc2cccc3c2CCNC3)nc1Cl
InChIInChI=1S/C13H11ClN4S/c14-12-11(6-15)19-13(18-12)17-10-3-1-2-8-7-16-5-4-9(8)10/h1-3,16H,4-5,7H2,(H,17,18)
InChIKeyMOTUFQUCSOKPPV-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.06
Rot. Bonds2

About 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile

4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 106596110) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile
PubChem CID106596110
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(Nc2cccc3c2CCNC3)nc1Cl
InChIInChI=1S/C13H11ClN4S/c14-12-11(6-15)19-13(18-12)17-10-3-1-2-8-7-16-5-4-9(8)10/h1-3,16H,4-5,7H2,(H,17,18)
InChIKeyMOTUFQUCSOKPPV-UHFFFAOYSA-N
XLogP3.06
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile (CID 106596110) is 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile is N#Cc1sc(Nc2cccc3c2CCNC3)nc1Cl.
What is the InChIKey of 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is MOTUFQUCSOKPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c14-12-11(6-15)19-13(18-12)17-10-3-1-2-8-7-16-5-4-9(8)10/h1-3,16H,4-5,7H2,(H,17,18).
What are the key properties of 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 290.78 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106596110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).