[(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C19H26N8OS — CID 67507176

IUPAC[(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nnnn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C19H26N8OS/c28-18(26-10-11-29-14-26)17-12-16(13-20-17)24-6-8-25(9-7-24)19-21-22-23-27(19)15-4-2-1-3-5-15/h1-5,16-17,20H,6-14H2/t16-,17-/m0/s1
InChIKeySLEYJVVDOYZMHK-IRXDYDNUSA-N
MW414.54 g/mol
LogP0.05
Rot. Bonds4

About [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 67507176) has the molecular formula C19H26N8OS and a molecular weight of 414.54 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID67507176
Molecular FormulaC19H26N8OS
Molecular Weight414.54 g/mol
Exact Mass414.20
IUPAC Name[(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3nnnn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C19H26N8OS/c28-18(26-10-11-29-14-26)17-12-16(13-20-17)24-6-8-25(9-7-24)19-21-22-23-27(19)15-4-2-1-3-5-15/h1-5,16-17,20H,6-14H2/t16-,17-/m0/s1
InChIKeySLEYJVVDOYZMHK-IRXDYDNUSA-N
XLogP0.05
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Teneligliptin
CID 11949652
[(2S,4S)-4-[4-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 68416066
[(2S,4S)-4-[4-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 68418230
[(2S,4S)-4-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 71460143
[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]tetrahydro-1H-pyrrol-2-yl](1,3-thiazolidin-3-yl)methanone hydrobromide
CID 67292672
[(2S,4S)-4-[4-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 68419172
[(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 68419268
(2S,4R)-Teneligliptin
CID 71460148
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 16332728
(2R,4R)-Teneligliptin
CID 71460149
1-[2-(1-Phenyltetrazol-5-yl)sulfanylacetyl]imidazolidin-2-one
CID 718065
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3634558

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 67507176) is [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3nnnn3-c3ccccc3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is SLEYJVVDOYZMHK-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N8OS/c28-18(26-10-11-29-14-26)17-12-16(13-20-17)24-6-8-25(9-7-24)19-21-22-23-27(19)15-4-2-1-3-5-15/h1-5,16-17,20H,6-14H2/t16-,17-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 414.54 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 67507176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).