N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C22H23N5O3S — CID 56521159

IUPACN-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1c(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cccc1C(=O)N1CCOCC1
InChIInChI=1S/C22H23N5O3S/c1-15-18(21(29)27-9-11-30-12-10-27)3-2-4-19(15)25-20(28)17-7-5-16(6-8-17)13-31-22-23-14-24-26-22/h2-8,14H,9-13H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyDKWZOBULICDIAZ-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.13
Rot. Bonds6

About N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 56521159) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID56521159
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1c(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cccc1C(=O)N1CCOCC1
InChIInChI=1S/C22H23N5O3S/c1-15-18(21(29)27-9-11-30-12-10-27)3-2-4-19(15)25-20(28)17-7-5-16(6-8-17)13-31-22-23-14-24-26-22/h2-8,14H,9-13H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyDKWZOBULICDIAZ-UHFFFAOYSA-N
XLogP3.13
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(acetamidomethyl)-N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 136578771
N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 136518690
N-(2-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
3-methyl-N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]triazolo[4,5-b]pyridine-6-carboxamide
CID 167901133
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 55507813
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9108313
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56585656
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-quinolin-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9360079
N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 31011314
4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 56583064
4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 56583093

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 56521159) is N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1c(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cccc1C(=O)N1CCOCC1.
What is the InChIKey of N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is DKWZOBULICDIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-15-18(21(29)27-9-11-30-12-10-27)3-2-4-19(15)25-20(28)17-7-5-16(6-8-17)13-31-22-23-14-24-26-22/h2-8,14H,9-13H2,1H3,(H,25,28)(H,23,24,26).
What are the key properties of N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 437.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 56521159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).