5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine

C16H19N5S — CID 66766599

IUPAC5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine
SMILESCc1[nH]nc(N)c1-c1nc2ccc(CN3CCCC3)cc2s1
InChIInChI=1S/C16H19N5S/c1-10-14(15(17)20-19-10)16-18-12-5-4-11(8-13(12)22-16)9-21-6-2-3-7-21/h4-5,8H,2-3,6-7,9H2,1H3,(H3,17,19,20)
InChIKeyHUKMBIBKVQGNFM-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.17
Rot. Bonds3

About 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine

5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine (PubChem CID 66766599) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine
PubChem CID66766599
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine
SMILESCc1[nH]nc(N)c1-c1nc2ccc(CN3CCCC3)cc2s1
InChIInChI=1S/C16H19N5S/c1-10-14(15(17)20-19-10)16-18-12-5-4-11(8-13(12)22-16)9-21-6-2-3-7-21/h4-5,8H,2-3,6-7,9H2,1H3,(H3,17,19,20)
InChIKeyHUKMBIBKVQGNFM-UHFFFAOYSA-N
XLogP3.17
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine?
The IUPAC name of 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine (CID 66766599) is 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine is Cc1[nH]nc(N)c1-c1nc2ccc(CN3CCCC3)cc2s1.
What is the InChIKey of 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine?
The InChIKey is HUKMBIBKVQGNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-10-14(15(17)20-19-10)16-18-12-5-4-11(8-13(12)22-16)9-21-6-2-3-7-21/h4-5,8H,2-3,6-7,9H2,1H3,(H3,17,19,20).
What are the key properties of 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine?
5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine has a molecular weight of 313.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]-1H-pyrazol-3-amine is sourced from PubChem (CID 66766599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).