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

C19H27ClN4OS — CID 67507555

IUPAC[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCC(Nc3ccc(Cl)cc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C19H27ClN4OS/c20-14-1-3-15(4-2-14)22-16-5-7-23(8-6-16)17-11-18(21-12-17)19(25)24-9-10-26-13-24/h1-4,16-18,21-22H,5-13H2/t17-,18-/m0/s1
InChIKeyVQCJWWSDASYISU-ROUUACIJSA-N
MW394.97 g/mol
LogP2.48
Rot. Bonds4

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

[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 67507555) has the molecular formula C19H27ClN4OS and a molecular weight of 394.97 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID67507555
Molecular FormulaC19H27ClN4OS
Molecular Weight394.97 g/mol
Exact Mass394.16
IUPAC Name[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCC(Nc3ccc(Cl)cc3)CC2)CN1)N1CCSC1
InChIInChI=1S/C19H27ClN4OS/c20-14-1-3-15(4-2-14)22-16-5-7-23(8-6-16)17-11-18(21-12-17)19(25)24-9-10-26-13-24/h1-4,16-18,21-22H,5-13H2/t17-,18-/m0/s1
InChIKeyVQCJWWSDASYISU-ROUUACIJSA-N
XLogP2.48
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 67507555) is [(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C([C@@H]1C[C@H](N2CCC(Nc3ccc(Cl)cc3)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is VQCJWWSDASYISU-ROUUACIJSA-N. The full InChI is InChI=1S/C19H27ClN4OS/c20-14-1-3-15(4-2-14)22-16-5-7-23(8-6-16)17-11-18(21-12-17)19(25)24-9-10-26-13-24/h1-4,16-18,21-22H,5-13H2/t17-,18-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 394.97 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 67507555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).