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

C21H21N5O2S — CID 87945699

IUPACN-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESc1cc(COC2CCOCC2)cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)n1
InChIInChI=1S/C21H21N5O2S/c1-2-18-19(10-15(1)16-11-23-24-12-16)29-21(25-18)26-20-9-14(3-6-22-20)13-28-17-4-7-27-8-5-17/h1-3,6,9-12,17H,4-5,7-8,13H2,(H,23,24)(H,22,25,26)
InChIKeyQSIKJJZUWZSNQE-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.52
Rot. Bonds6

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

N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 87945699) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
PubChem CID87945699
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
SMILESc1cc(COC2CCOCC2)cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)n1
InChIInChI=1S/C21H21N5O2S/c1-2-18-19(10-15(1)16-11-23-24-12-16)29-21(25-18)26-20-9-14(3-6-22-20)13-28-17-4-7-27-8-5-17/h1-3,6,9-12,17H,4-5,7-8,13H2,(H,23,24)(H,22,25,26)
InChIKeyQSIKJJZUWZSNQE-UHFFFAOYSA-N
XLogP4.52
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (CID 87945699) is N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is c1cc(COC2CCOCC2)cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)n1.
What is the InChIKey of N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is QSIKJJZUWZSNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-2-18-19(10-15(1)16-11-23-24-12-16)29-21(25-18)26-20-9-14(3-6-22-20)13-28-17-4-7-27-8-5-17/h1-3,6,9-12,17H,4-5,7-8,13H2,(H,23,24)(H,22,25,26).
What are the key properties of N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?
N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 407.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(oxan-4-yloxymethyl)-2-pyridinyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87945699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).