N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C25H33N7O4S2 — CID 169251294

IUPACN-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)NC(CC(C)(C)N(C)C)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C25H33N7O4S2/c1-6-36-22-15-26-13-20(29-22)21-14-28-24(37-21)23(33)30-19(12-25(2,3)32(4)5)18-11-16(9-10-27-18)31-38(34,35)17-7-8-17/h9-11,13-15,17,19H,6-8,12H2,1-5H3,(H,27,31)(H,30,33)
InChIKeyFJAUNBHFUFGJKH-UHFFFAOYSA-N
MW559.72 g/mol
LogP3.50
Rot. Bonds12

About N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251294) has the molecular formula C25H33N7O4S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID169251294
Molecular FormulaC25H33N7O4S2
Molecular Weight559.72 g/mol
Exact Mass559.20
IUPAC NameN-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)NC(CC(C)(C)N(C)C)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C25H33N7O4S2/c1-6-36-22-15-26-13-20(29-22)21-14-28-24(37-21)23(33)30-19(12-25(2,3)32(4)5)18-11-16(9-10-27-18)31-38(34,35)17-7-8-17/h9-11,13-15,17,19H,6-8,12H2,1-5H3,(H,27,31)(H,30,33)
InChIKeyFJAUNBHFUFGJKH-UHFFFAOYSA-N
XLogP3.50
TPSA139.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.72
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251294) is N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)NC(CC(C)(C)N(C)C)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.
What is the InChIKey of N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is FJAUNBHFUFGJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4S2/c1-6-36-22-15-26-13-20(29-22)21-14-28-24(37-21)23(33)30-19(12-25(2,3)32(4)5)18-11-16(9-10-27-18)31-38(34,35)17-7-8-17/h9-11,13-15,17,19H,6-8,12H2,1-5H3,(H,27,31)(H,30,33).
What are the key properties of N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 559.72 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-(dimethylamino)-3-methylbutyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).