2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

C21H26F3N3O3S — CID 127021592

IUPAC2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCc1nnc(N2CC[C@H](OCC3CC3)[C@@H](Cc3ccccc3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3OS.C2HF3O2/c1-14-20-21-19(24-14)22-10-9-18(23-13-16-7-8-16)17(12-22)11-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16-18H,7-13H2,1H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyACSIHVZYWSFIBF-APTPAJQOSA-N
MW457.52 g/mol
LogP4.34
Rot. Bonds6

About 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid

2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (PubChem CID 127021592) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
PubChem CID127021592
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
SMILESCc1nnc(N2CC[C@H](OCC3CC3)[C@@H](Cc3ccccc3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3OS.C2HF3O2/c1-14-20-21-19(24-14)22-10-9-18(23-13-16-7-8-16)17(12-22)11-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16-18H,7-13H2,1H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyACSIHVZYWSFIBF-APTPAJQOSA-N
XLogP4.34
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid (CID 127021592) is 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is Cc1nnc(N2CC[C@H](OCC3CC3)[C@@H](Cc3ccccc3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is ACSIHVZYWSFIBF-APTPAJQOSA-N. The full InChI is InChI=1S/C19H25N3OS.C2HF3O2/c1-14-20-21-19(24-14)22-10-9-18(23-13-16-7-8-16)17(12-22)11-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,16-18H,7-13H2,1H3;(H,6,7)/t17-,18-;/m0./s1.
What are the key properties of 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid?
2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 457.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).