[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate

C26H26N4O3S — CID 144672141

IUPAC[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(CO)CC4)s3)cc2)nnn1C)c1ccccc1
InChIInChI=1S/C26H26N4O3S/c1-17(18-6-4-3-5-7-18)33-25(32)27-24-23(28-29-30(24)2)20-10-8-19(9-11-20)21-12-13-22(34-21)26(16-31)14-15-26/h3-13,17,31H,14-16H2,1-2H3,(H,27,32)/t17-/m1/s1
InChIKeyCBGNOMRSQZBOKR-QGZVFWFLSA-N
MW474.59 g/mol
LogP5.54
Rot. Bonds7

About [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 144672141) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate
PubChem CID144672141
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(CO)CC4)s3)cc2)nnn1C)c1ccccc1
InChIInChI=1S/C26H26N4O3S/c1-17(18-6-4-3-5-7-18)33-25(32)27-24-23(28-29-30(24)2)20-10-8-19(9-11-20)21-12-13-22(34-21)26(16-31)14-15-26/h3-13,17,31H,14-16H2,1-2H3,(H,27,32)/t17-/m1/s1
InChIKeyCBGNOMRSQZBOKR-QGZVFWFLSA-N
XLogP5.54
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
CID 123537552
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid
CID 123639014
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
1-[4-[4-[1-methyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71455704
1-[2-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90299126
1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid
CID 90299017
1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298746
2-[4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]naphthalen-1-yl]acetic acid
CID 123960416
1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298244
1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 89448720
1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298836

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate (CID 144672141) is [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(CO)CC4)s3)cc2)nnn1C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is CBGNOMRSQZBOKR-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17(18-6-4-3-5-7-18)33-25(32)27-24-23(28-29-30(24)2)20-10-8-19(9-11-20)21-12-13-22(34-21)26(16-31)14-15-26/h3-13,17,31H,14-16H2,1-2H3,(H,27,32)/t17-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 474.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 144672141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).