[2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C27H27N5O4 — CID 162759304

IUPAC[2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@@H](C)c2nc(C(c3ccccc3)c3ccccc3)nn2C)c1OC(C)=O
InChIInChI=1S/C27H27N5O4/c1-17(29-27(34)23-24(36-18(2)33)21(35-4)15-16-28-23)26-30-25(31-32(26)3)22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17,22H,1-4H3,(H,29,34)/t17-/m0/s1
InChIKeyMDAQRDJSWZFCIO-KRWDZBQOSA-N
MW485.54 g/mol
LogP3.82
Rot. Bonds8

About [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 162759304) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID162759304
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name[2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccnc(C(=O)N[C@@H](C)c2nc(C(c3ccccc3)c3ccccc3)nn2C)c1OC(C)=O
InChIInChI=1S/C27H27N5O4/c1-17(29-27(34)23-24(36-18(2)33)21(35-4)15-16-28-23)26-30-25(31-32(26)3)22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17,22H,1-4H3,(H,29,34)/t17-/m0/s1
InChIKeyMDAQRDJSWZFCIO-KRWDZBQOSA-N
XLogP3.82
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(1S)-1-(5-benzhydryl-1-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759236
[2-[[(1S)-1-[5-[bis(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758981
[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759122
[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate
CID 162759083
[4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 162759322
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462257
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759137
N-[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 162759133
ethane;[[(Z,2E)-2-ethylidene-1-phenylpent-3-enyl]-methylamino] 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142606583
[2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759237
[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462193
[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759008

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 162759304) is [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccnc(C(=O)N[C@@H](C)c2nc(C(c3ccccc3)c3ccccc3)nn2C)c1OC(C)=O.
What is the InChIKey of [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is MDAQRDJSWZFCIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-17(29-27(34)23-24(36-18(2)33)21(35-4)15-16-28-23)26-30-25(31-32(26)3)22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-17,22H,1-4H3,(H,29,34)/t17-/m0/s1.
What are the key properties of [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 485.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 162759304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).