N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide

C18H19N3O4S2 — CID 175961123

IUPACN-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide
SMILESCc1ncsc1COc1ccc2sc(C)c(C(=O)N[C@H](CO)C(N)=O)c2c1
InChIInChI=1S/C18H19N3O4S2/c1-9-15(26-8-20-9)7-25-11-3-4-14-12(5-11)16(10(2)27-14)18(24)21-13(6-22)17(19)23/h3-5,8,13,22H,6-7H2,1-2H3,(H2,19,23)(H,21,24)/t13-/m1/s1
InChIKeyFRSDEHICYBKYIJ-CYBMUJFWSA-N
MW405.50 g/mol
LogP2.13
Rot. Bonds7

About N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide

N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide (PubChem CID 175961123) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide
PubChem CID175961123
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide
SMILESCc1ncsc1COc1ccc2sc(C)c(C(=O)N[C@H](CO)C(N)=O)c2c1
InChIInChI=1S/C18H19N3O4S2/c1-9-15(26-8-20-9)7-25-11-3-4-14-12(5-11)16(10(2)27-14)18(24)21-13(6-22)17(19)23/h3-5,8,13,22H,6-7H2,1-2H3,(H2,19,23)(H,21,24)/t13-/m1/s1
InChIKeyFRSDEHICYBKYIJ-CYBMUJFWSA-N
XLogP2.13
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-amino-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide
CID 170599637
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-(difluoromethyl)-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380738
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-2-methyl-5-[(2-oxo-1H-pyridin-3-yl)methoxy]-1-benzothiophene-3-carboxamide
CID 170599528
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-2-methyl-5-[(2-oxo-1H-pyridin-3-yl)methoxy]-1-benzothiophene-3-carboxamide;ethane
CID 170599527
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-[dideuterio-(4-methyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178129119
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380697
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480431
N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380216
N-(1-amino-1-oxopropan-2-yl)-2-methyl-5-phenylmethoxy-1-benzothiophene-3-carboxamide
CID 170599572
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380698
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-2-methyl-5-[(2-methyl-1,3-oxazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480641
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379295

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide (CID 175961123) is N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide is Cc1ncsc1COc1ccc2sc(C)c(C(=O)N[C@H](CO)C(N)=O)c2c1.
What is the InChIKey of N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide?
The InChIKey is FRSDEHICYBKYIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-9-15(26-8-20-9)7-25-11-3-4-14-12(5-11)16(10(2)27-14)18(24)21-13(6-22)17(19)23/h3-5,8,13,22H,6-7H2,1-2H3,(H2,19,23)(H,21,24)/t13-/m1/s1.
What are the key properties of N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide?
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 175961123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).