N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine

C21H21N5OS — CID 90122002

IUPACN-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESc1cc(COC2CCCC2)cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)n1
InChIInChI=1S/C21H21N5OS/c1-2-4-17(3-1)27-13-14-7-8-22-20(9-14)26-21-25-18-6-5-15(10-19(18)28-21)16-11-23-24-12-16/h5-12,17H,1-4,13H2,(H,23,24)(H,22,25,26)
InChIKeyWRSUBEUOLOANST-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.28
Rot. Bonds6

About N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine

N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 90122002) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
PubChem CID90122002
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESc1cc(COC2CCCC2)cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)n1
InChIInChI=1S/C21H21N5OS/c1-2-4-17(3-1)27-13-14-7-8-22-20(9-14)26-21-25-18-6-5-15(10-19(18)28-21)16-11-23-24-12-16/h5-12,17H,1-4,13H2,(H,23,24)(H,22,25,26)
InChIKeyWRSUBEUOLOANST-UHFFFAOYSA-N
XLogP5.28
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (CID 90122002) is N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is c1cc(COC2CCCC2)cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)n1.
What is the InChIKey of N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is WRSUBEUOLOANST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-2-4-17(3-1)27-13-14-7-8-22-20(9-14)26-21-25-18-6-5-15(10-19(18)28-21)16-11-23-24-12-16/h5-12,17H,1-4,13H2,(H,23,24)(H,22,25,26).
What are the key properties of N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 391.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopentyloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 90122002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).