N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine

C22H20ClN5S — CID 3075352

IUPACN-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nc2cc(Cl)ccc2c2nn(-c3nc4ccccc4s3)cc12
InChIInChI=1S/C22H20ClN5S/c1-2-10-24-11-9-17-16-13-28(22-26-18-5-3-4-6-20(18)29-22)27-21(16)15-8-7-14(23)12-19(15)25-17/h3-8,12-13,24H,2,9-11H2,1H3
InChIKeyRKZDGJSIPXTMSO-UHFFFAOYSA-N
MW421.96 g/mol
LogP5.38
Rot. Bonds6

About N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine

N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine (PubChem CID 3075352) has the molecular formula C22H20ClN5S and a molecular weight of 421.96 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine
PubChem CID3075352
Molecular FormulaC22H20ClN5S
Molecular Weight421.96 g/mol
Exact Mass421.11
IUPAC NameN-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nc2cc(Cl)ccc2c2nn(-c3nc4ccccc4s3)cc12
InChIInChI=1S/C22H20ClN5S/c1-2-10-24-11-9-17-16-13-28(22-26-18-5-3-4-6-20(18)29-22)27-21(16)15-8-7-14(23)12-19(15)25-17/h3-8,12-13,24H,2,9-11H2,1H3
InChIKeyRKZDGJSIPXTMSO-UHFFFAOYSA-N
XLogP5.38
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.96
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine (CID 3075352) is N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine is CCCNCCc1nc2cc(Cl)ccc2c2nn(-c3nc4ccccc4s3)cc12.
What is the InChIKey of N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine?
The InChIKey is RKZDGJSIPXTMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5S/c1-2-10-24-11-9-17-16-13-28(22-26-18-5-3-4-6-20(18)29-22)27-21(16)15-8-7-14(23)12-19(15)25-17/h3-8,12-13,24H,2,9-11H2,1H3.
What are the key properties of N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine?
N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine has a molecular weight of 421.96 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzothiazol-2-yl)-7-chloropyrazolo[4,3-c]quinolin-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 3075352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).