1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

C23H20N6OS — CID 71555013

IUPAC1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCc1nc2ccc(-c3n[nH]c4cc(NC(=O)N[C@H](C)c5ccccc5)ncc34)cc2s1
InChIInChI=1S/C23H20N6OS/c1-13(15-6-4-3-5-7-15)25-23(30)27-21-11-19-17(12-24-21)22(29-28-19)16-8-9-18-20(10-16)31-14(2)26-18/h3-13H,1-2H3,(H,28,29)(H2,24,25,27,30)/t13-/m1/s1
InChIKeySGQICCZOCANCIB-CYBMUJFWSA-N
MW428.52 g/mol
LogP5.43
Rot. Bonds4

About 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 71555013) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID71555013
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCc1nc2ccc(-c3n[nH]c4cc(NC(=O)N[C@H](C)c5ccccc5)ncc34)cc2s1
InChIInChI=1S/C23H20N6OS/c1-13(15-6-4-3-5-7-15)25-23(30)27-21-11-19-17(12-24-21)22(29-28-19)16-8-9-18-20(10-16)31-14(2)26-18/h3-13H,1-2H3,(H,28,29)(H2,24,25,27,30)/t13-/m1/s1
InChIKeySGQICCZOCANCIB-CYBMUJFWSA-N
XLogP5.43
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (CID 71555013) is 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is Cc1nc2ccc(-c3n[nH]c4cc(NC(=O)N[C@H](C)c5ccccc5)ncc34)cc2s1.
What is the InChIKey of 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is SGQICCZOCANCIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-13(15-6-4-3-5-7-15)25-23(30)27-21-11-19-17(12-24-21)22(29-28-19)16-8-9-18-20(10-16)31-14(2)26-18/h3-13H,1-2H3,(H,28,29)(H2,24,25,27,30)/t13-/m1/s1.
What are the key properties of 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 428.52 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 71555013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).