(2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol

C19H22ClFN4OS — CID 156570206

IUPAC(2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol
SMILESC[C@@H](C[C@@H](N)c1cc(-c2cncn2C)cs1)C(O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H22ClFN4OS/c1-11(19(26)24-13-3-4-15(21)14(20)7-13)5-16(22)18-6-12(9-27-18)17-8-23-10-25(17)2/h3-4,6-11,16,19,24,26H,5,22H2,1-2H3/t11-,16+,19?/m0/s1
InChIKeyAMTALMLEHBISQI-QRWIJULXSA-N
MW408.93 g/mol
LogP4.40
Rot. Bonds7

About (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol

(2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol (PubChem CID 156570206) has the molecular formula C19H22ClFN4OS and a molecular weight of 408.93 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol
PubChem CID156570206
Molecular FormulaC19H22ClFN4OS
Molecular Weight408.93 g/mol
Exact Mass408.12
IUPAC Name(2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol
SMILESC[C@@H](C[C@@H](N)c1cc(-c2cncn2C)cs1)C(O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H22ClFN4OS/c1-11(19(26)24-13-3-4-15(21)14(20)7-13)5-16(22)18-6-12(9-27-18)17-8-23-10-25(17)2/h3-4,6-11,16,19,24,26H,5,22H2,1-2H3/t11-,16+,19?/m0/s1
InChIKeyAMTALMLEHBISQI-QRWIJULXSA-N
XLogP4.40
TPSA76.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]butanamide
CID 156570204
3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
CID 43119238
4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(5-methylthiophen-2-yl)butanamide
CID 156570424
3-(3-chloro-4-fluoroanilino)butanethioamide
CID 82086360
(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate
CID 69119001
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 156758365
methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate
CID 83107488
propan-2-yl (2R)-2-(3-chloro-4-fluoroanilino)propanoate
CID 763951
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 63750612
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316998
N-(3-chloro-4-fluorophenyl)-1-phenylethane-1,2-diamine
CID 82133663

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol?
The IUPAC name of (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol (CID 156570206) is (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol.
What is the SMILES notation for (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol?
The canonical SMILES for (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol is C[C@@H](C[C@@H](N)c1cc(-c2cncn2C)cs1)C(O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol?
The InChIKey is AMTALMLEHBISQI-QRWIJULXSA-N. The full InChI is InChI=1S/C19H22ClFN4OS/c1-11(19(26)24-13-3-4-15(21)14(20)7-13)5-16(22)18-6-12(9-27-18)17-8-23-10-25(17)2/h3-4,6-11,16,19,24,26H,5,22H2,1-2H3/t11-,16+,19?/m0/s1.
What are the key properties of (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol?
(2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol has a molecular weight of 408.93 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-(3-chloro-4-fluoroanilino)-2-methyl-4-[4-(3-methylimidazol-4-yl)thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 156570206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).