N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide

C18H18FN5O2S — CID 91042397

IUPACN-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1cnc(C(=O)Nc2cc(-c3cc(N)c(=O)[nH]n3)ccc2F)s1
InChIInChI=1S/C18H18FN5O2S/c1-18(2,3)14-8-21-17(27-14)16(26)22-13-6-9(4-5-10(13)19)12-7-11(20)15(25)24-23-12/h4-8H,1-3H3,(H2,20,23)(H,22,26)(H,24,25)
InChIKeyPTXMVPQPBOAMMA-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.16
Rot. Bonds3

About N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide

N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide (PubChem CID 91042397) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide
PubChem CID91042397
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC NameN-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1cnc(C(=O)Nc2cc(-c3cc(N)c(=O)[nH]n3)ccc2F)s1
InChIInChI=1S/C18H18FN5O2S/c1-18(2,3)14-8-21-17(27-14)16(26)22-13-6-9(4-5-10(13)19)12-7-11(20)15(25)24-23-12/h4-8H,1-3H3,(H2,20,23)(H,22,26)(H,24,25)
InChIKeyPTXMVPQPBOAMMA-UHFFFAOYSA-N
XLogP3.16
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide (CID 91042397) is N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide is CC(C)(C)c1cnc(C(=O)Nc2cc(-c3cc(N)c(=O)[nH]n3)ccc2F)s1.
What is the InChIKey of N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide?
The InChIKey is PTXMVPQPBOAMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-18(2,3)14-8-21-17(27-14)16(26)22-13-6-9(4-5-10(13)19)12-7-11(20)15(25)24-23-12/h4-8H,1-3H3,(H2,20,23)(H,22,26)(H,24,25).
What are the key properties of N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide?
N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-amino-6-oxo-1H-pyridazin-3-yl)-2-fluorophenyl]-5-tert-butyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 91042397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).