N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide

C19H20ClFN7O3S+ — CID 172801046

IUPACN-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide
SMILESCc1c(Cl)c[s+](C(=O)Nc2n[nH]c(N)n2)c1NC(=O)c1cc(F)cc(N2CCOCC2)c1
InChIInChI=1S/C19H19ClFN7O3S/c1-10-14(20)9-32(19(30)25-18-24-17(22)26-27-18)16(10)23-15(29)11-6-12(21)8-13(7-11)28-2-4-31-5-3-28/h6-9H,2-5H2,1H3,(H4-,22,23,24,25,26,27,29,30)/p+1
InChIKeyQWDXTWZQAXYTMY-UHFFFAOYSA-O
MW480.93 g/mol
LogP3.41
Rot. Bonds5

About N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide

N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide (PubChem CID 172801046) has the molecular formula C19H20ClFN7O3S+ and a molecular weight of 480.93 g/mol. Its IUPAC name is N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide.

Molecular Properties

Compound NameN-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide
PubChem CID172801046
Molecular FormulaC19H20ClFN7O3S+
Molecular Weight480.93 g/mol
Exact Mass480.10
IUPAC NameN-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide
SMILESCc1c(Cl)c[s+](C(=O)Nc2n[nH]c(N)n2)c1NC(=O)c1cc(F)cc(N2CCOCC2)c1
InChIInChI=1S/C19H19ClFN7O3S/c1-10-14(20)9-32(19(30)25-18-24-17(22)26-27-18)16(10)23-15(29)11-6-12(21)8-13(7-11)28-2-4-31-5-3-28/h6-9H,2-5H2,1H3,(H4-,22,23,24,25,26,27,29,30)/p+1
InChIKeyQWDXTWZQAXYTMY-UHFFFAOYSA-O
XLogP3.41
TPSA138.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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3-fluoro-N-[3-fluoro-4-[7-(5-methyl-1H-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-5-morpholin-4-ylbenzamide
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3-fluoro-5-morpholin-4-yl-N-[4-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide?
The IUPAC name of N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide (CID 172801046) is N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide.
What is the SMILES notation for N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide?
The canonical SMILES for N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide is Cc1c(Cl)c[s+](C(=O)Nc2n[nH]c(N)n2)c1NC(=O)c1cc(F)cc(N2CCOCC2)c1.
What is the InChIKey of N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide?
The InChIKey is QWDXTWZQAXYTMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClFN7O3S/c1-10-14(20)9-32(19(30)25-18-24-17(22)26-27-18)16(10)23-15(29)11-6-12(21)8-13(7-11)28-2-4-31-5-3-28/h6-9H,2-5H2,1H3,(H4-,22,23,24,25,26,27,29,30)/p+1.
What are the key properties of N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide?
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide has a molecular weight of 480.93 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-2-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-3-methylthiophen-1-ium-1-carboxamide is sourced from PubChem (CID 172801046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).