2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile

C18H16ClN3OS2 — CID 76547919

IUPAC2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1-c1cc(C(CC(N)CO)c2cncs2)cs1
InChIInChI=1S/C18H16ClN3OS2/c19-13-2-1-11(6-20)15(4-13)17-3-12(9-24-17)16(5-14(21)8-23)18-7-22-10-25-18/h1-4,7,9-10,14,16,23H,5,8,21H2
InChIKeyIGUNAMLXYORBOL-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile

2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile (PubChem CID 76547919) has the molecular formula C18H16ClN3OS2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile
PubChem CID76547919
Molecular FormulaC18H16ClN3OS2
Molecular Weight389.93 g/mol
Exact Mass389.04
IUPAC Name2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1-c1cc(C(CC(N)CO)c2cncs2)cs1
InChIInChI=1S/C18H16ClN3OS2/c19-13-2-1-11(6-20)15(4-13)17-3-12(9-24-17)16(5-14(21)8-23)18-7-22-10-25-18/h1-4,7,9-10,14,16,23H,5,8,21H2
InChIKeyIGUNAMLXYORBOL-UHFFFAOYSA-N
XLogP4.24
TPSA82.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile with MolForge

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Related Compounds

2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-4-chlorobenzonitrile
CID 156535709
2-[(3S)-3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]sulfanyl-5-chloropyridine-3-carbonitrile
CID 91434419
(2S,4R)-2-amino-4-(1,3-thiazol-5-yl)pentan-1-ol
CID 58603986
6-(2,4-dichlorophenyl)-2-hydrazinylpyridine-3-carbonitrile
CID 62252282
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
[2-(5-chloro-2-fluorophenyl)-1-(1,3-thiazol-5-yl)ethyl]hydrazine
CID 103053663
2-(2-amino-6-ethylpyrimidin-4-yl)-4-chlorobenzonitrile
CID 159434741
2-[(1R,3S)-3-amino-1-(4-chloro-1,3-thiazol-5-yl)-4-hydroxybutoxy]-4-chloro-5-fluorobenzonitrile;(E)-but-2-enedioic acid
CID 160615565
3-(2,4-dichlorophenyl)pyridine-4-carbonitrile
CID 133095084
6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile
CID 97157982
2-phenyl-2-(1,3-thiazol-5-yl)acetonitrile
CID 14782782

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile?
The IUPAC name of 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile (CID 76547919) is 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile?
The canonical SMILES for 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1-c1cc(C(CC(N)CO)c2cncs2)cs1.
What is the InChIKey of 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile?
The InChIKey is IGUNAMLXYORBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS2/c19-13-2-1-11(6-20)15(4-13)17-3-12(9-24-17)16(5-14(21)8-23)18-7-22-10-25-18/h1-4,7,9-10,14,16,23H,5,8,21H2.
What are the key properties of 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile?
2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile has a molecular weight of 389.93 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-4-hydroxy-1-(1,3-thiazol-5-yl)butyl]thiophen-2-yl]-4-chlorobenzonitrile is sourced from PubChem (CID 76547919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).