N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide

C19H17F3N6O2S2 — CID 163271013

IUPACN-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(NCc1cc(NSC2CC2)ccn1)c1ncc(-c2cncc(OCC(F)(F)F)n2)s1
InChIInChI=1S/C19H17F3N6O2S2/c20-19(21,22)10-30-16-9-23-7-14(27-16)15-8-26-18(31-15)17(29)25-6-12-5-11(3-4-24-12)28-32-13-1-2-13/h3-5,7-9,13H,1-2,6,10H2,(H,24,28)(H,25,29)
InChIKeyQUBHVYZDNKEIOV-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.09
Rot. Bonds9

About N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide

N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 163271013) has the molecular formula C19H17F3N6O2S2 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide
PubChem CID163271013
Molecular FormulaC19H17F3N6O2S2
Molecular Weight482.51 g/mol
Exact Mass482.08
IUPAC NameN-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(NCc1cc(NSC2CC2)ccn1)c1ncc(-c2cncc(OCC(F)(F)F)n2)s1
InChIInChI=1S/C19H17F3N6O2S2/c20-19(21,22)10-30-16-9-23-7-14(27-16)15-8-26-18(31-15)17(29)25-6-12-5-11(3-4-24-12)28-32-13-1-2-13/h3-5,7-9,13H,1-2,6,10H2,(H,24,28)(H,25,29)
InChIKeyQUBHVYZDNKEIOV-UHFFFAOYSA-N
XLogP4.09
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163270987
N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163270994
N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde
CID 163270999
N-[[3-(cyclopropylsulfonylamino)-4,5-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163271011
N-[(1S)-1-[3-(cyclopropylsulfonylamino)-2,6-difluorophenyl]-3-(dimethylamino)propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163271044
N-[[3-(difluoromethylsulfonylamino)phenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163271137
N-[1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163271159
N-[[5-(cyclopropylsulfonylamino)-2,3-difluorophenyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163271163
N-[(1R)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-(3-fluoroazetidin-1-yl)ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163271205
N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 163271267
N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163271352
N-[2-[3-(difluoromethylsulfonylamino)phenyl]propan-2-yl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
CID 163271370

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide (CID 163271013) is N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide is O=C(NCc1cc(NSC2CC2)ccn1)c1ncc(-c2cncc(OCC(F)(F)F)n2)s1.
What is the InChIKey of N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is QUBHVYZDNKEIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S2/c20-19(21,22)10-30-16-9-23-7-14(27-16)15-8-26-18(31-15)17(29)25-6-12-5-11(3-4-24-12)28-32-13-1-2-13/h3-5,7-9,13H,1-2,6,10H2,(H,24,28)(H,25,29).
What are the key properties of N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopropylsulfanylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 163271013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).