(2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide

C16H18F2N4O3S — CID 90737471

IUPAC(2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCCC[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C16H18F2N4O3S/c1-3-4-12(14(24)20-16-22-21-8(2)26-16)19-15(25)13(23)9-5-10(17)7-11(18)6-9/h5-7,12-13,23H,3-4H2,1-2H3,(H,19,25)(H,20,22,24)/t12-,13+/m0/s1
InChIKeySYNJCIWIOZCPET-QWHCGFSZSA-N
MW384.41 g/mol
LogP2.08
Rot. Bonds7

About (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide

(2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide (PubChem CID 90737471) has the molecular formula C16H18F2N4O3S and a molecular weight of 384.41 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide
PubChem CID90737471
Molecular FormulaC16H18F2N4O3S
Molecular Weight384.41 g/mol
Exact Mass384.11
IUPAC Name(2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide
SMILESCCC[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C16H18F2N4O3S/c1-3-4-12(14(24)20-16-22-21-8(2)26-16)19-15(25)13(23)9-5-10(17)7-11(18)6-9/h5-7,12-13,23H,3-4H2,1-2H3,(H,19,25)(H,20,22,24)/t12-,13+/m0/s1
InChIKeySYNJCIWIOZCPET-QWHCGFSZSA-N
XLogP2.08
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide (CID 90737471) is (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide is CCC[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C)s1.
What is the InChIKey of (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide?
The InChIKey is SYNJCIWIOZCPET-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18F2N4O3S/c1-3-4-12(14(24)20-16-22-21-8(2)26-16)19-15(25)13(23)9-5-10(17)7-11(18)6-9/h5-7,12-13,23H,3-4H2,1-2H3,(H,19,25)(H,20,22,24)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide?
(2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide has a molecular weight of 384.41 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide is sourced from PubChem (CID 90737471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).