N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide

C26H32N5O2S+ — CID 170081890

IUPACN-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide
SMILESCO[N+]1(Cc2cccc(C(=O)Nc3ccc(-c4n[nH]c(C5CC5)n4)cc3)c2)CCSC(C)(C)C1
InChIInChI=1S/C26H31N5O2S/c1-26(2)17-31(33-3,13-14-34-26)16-18-5-4-6-21(15-18)25(32)27-22-11-9-20(10-12-22)24-28-23(29-30-24)19-7-8-19/h4-6,9-12,15,19H,7-8,13-14,16-17H2,1-3H3,(H-,27,28,29,30,32)/p+1
InChIKeyNOXONMLQCSLUGV-UHFFFAOYSA-O
MW478.64 g/mol
LogP5.01
Rot. Bonds7

About N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide

N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide (PubChem CID 170081890) has the molecular formula C26H32N5O2S+ and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide
PubChem CID170081890
Molecular FormulaC26H32N5O2S+
Molecular Weight478.64 g/mol
Exact Mass478.23
IUPAC NameN-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide
SMILESCO[N+]1(Cc2cccc(C(=O)Nc3ccc(-c4n[nH]c(C5CC5)n4)cc3)c2)CCSC(C)(C)C1
InChIInChI=1S/C26H31N5O2S/c1-26(2)17-31(33-3,13-14-34-26)16-18-5-4-6-21(15-18)25(32)27-22-11-9-20(10-12-22)24-28-23(29-30-24)19-7-8-19/h4-6,9-12,15,19H,7-8,13-14,16-17H2,1-3H3,(H-,27,28,29,30,32)/p+1
InChIKeyNOXONMLQCSLUGV-UHFFFAOYSA-O
XLogP5.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169122051
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide
CID 154853159
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide
CID 166182463
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 146148796
3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121936
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167946728
5-[[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 167925038
1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea
CID 56519582
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propanamide
CID 126787655
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119763609
1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 56518554
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 120566098

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide?
The IUPAC name of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide (CID 170081890) is N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide.
What is the SMILES notation for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide?
The canonical SMILES for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide is CO[N+]1(Cc2cccc(C(=O)Nc3ccc(-c4n[nH]c(C5CC5)n4)cc3)c2)CCSC(C)(C)C1.
What is the InChIKey of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide?
The InChIKey is NOXONMLQCSLUGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31N5O2S/c1-26(2)17-31(33-3,13-14-34-26)16-18-5-4-6-21(15-18)25(32)27-22-11-9-20(10-12-22)24-28-23(29-30-24)19-7-8-19/h4-6,9-12,15,19H,7-8,13-14,16-17H2,1-3H3,(H-,27,28,29,30,32)/p+1.
What are the key properties of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide?
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide has a molecular weight of 478.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(4-methoxy-2,2-dimethylthiomorpholin-4-ium-4-yl)methyl]benzamide is sourced from PubChem (CID 170081890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).