[(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C21H29N7O2S — CID 67506655

IUPAC[(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCOc1ccc(-n2nnnc2C2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1
InChIInChI=1S/C21H29N7O2S/c1-30-18-4-2-16(3-5-18)28-20(23-24-25-28)15-6-8-26(9-7-15)17-12-19(22-13-17)21(29)27-10-11-31-14-27/h2-5,15,17,19,22H,6-14H2,1H3/t17-,19-/m0/s1
InChIKeyAGCNUYOMAQPSAE-HKUYNNGSSA-N
MW443.58 g/mol
LogP1.11
Rot. Bonds5

About [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 67506655) has the molecular formula C21H29N7O2S and a molecular weight of 443.58 g/mol. Its IUPAC name is [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID67506655
Molecular FormulaC21H29N7O2S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Name[(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCOc1ccc(-n2nnnc2C2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1
InChIInChI=1S/C21H29N7O2S/c1-30-18-4-2-16(3-5-18)28-20(23-24-25-28)15-6-8-26(9-7-15)17-12-19(22-13-17)21(29)27-10-11-31-14-27/h2-5,15,17,19,22H,6-14H2,1H3/t17-,19-/m0/s1
InChIKeyAGCNUYOMAQPSAE-HKUYNNGSSA-N
XLogP1.11
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 67506655) is [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is COc1ccc(-n2nnnc2C2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1.
What is the InChIKey of [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is AGCNUYOMAQPSAE-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H29N7O2S/c1-30-18-4-2-16(3-5-18)28-20(23-24-25-28)15-6-8-26(9-7-15)17-12-19(22-13-17)21(29)27-10-11-31-14-27/h2-5,15,17,19,22H,6-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-[1-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 443.58 g/mol, XLogP of 1.11, 5 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-(4-methoxyphenyl)tetrazol-5-yl]piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 67506655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).