N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide

C21H27N7O2S — CID 123301056

IUPACN-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3cc4c(n3)CCCC4)n2)c1C1CCC(N)CCO1
InChIInChI=1S/C21H27N7O2S/c1-27-19(18-7-6-14(22)8-9-30-18)16(10-23-27)24-20(29)17-12-31-21(25-17)28-11-13-4-2-3-5-15(13)26-28/h10-12,14,18H,2-9,22H2,1H3,(H,24,29)
InChIKeyGJOUSKVRSHOFEX-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.76
Rot. Bonds4

About N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide

N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 123301056) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID123301056
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC NameN-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-n3cc4c(n3)CCCC4)n2)c1C1CCC(N)CCO1
InChIInChI=1S/C21H27N7O2S/c1-27-19(18-7-6-14(22)8-9-30-18)16(10-23-27)24-20(29)17-12-31-21(25-17)28-11-13-4-2-3-5-15(13)26-28/h10-12,14,18H,2-9,22H2,1H3,(H,24,29)
InChIKeyGJOUSKVRSHOFEX-UHFFFAOYSA-N
XLogP2.76
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide (CID 123301056) is N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-n3cc4c(n3)CCCC4)n2)c1C1CCC(N)CCO1.
What is the InChIKey of N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is GJOUSKVRSHOFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-27-19(18-7-6-14(22)8-9-30-18)16(10-23-27)24-20(29)17-12-31-21(25-17)28-11-13-4-2-3-5-15(13)26-28/h10-12,14,18H,2-9,22H2,1H3,(H,24,29).
What are the key properties of N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide?
N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-aminooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123301056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).