[(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone

C22H23ClN5O2S+ — CID 87828014

IUPAC[(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C(C1=CC2=CC=C[N@@+]2(N2CCN(c3nc4ccc(Cl)cc4o3)CC2)C1)N1CCSC1
InChIInChI=1S/C22H23ClN5O2S/c23-17-3-4-19-20(13-17)30-22(24-19)25-5-7-27(8-6-25)28-10-1-2-18(28)12-16(14-28)21(29)26-9-11-31-15-26/h1-4,10,12-13H,5-9,11,14-15H2/q+1/t28-/m1/s1
InChIKeyPBJANKSXDOIMPL-MUUNZHRXSA-N
MW456.98 g/mol
LogP3.22
Rot. Bonds3

About [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 87828014) has the molecular formula C22H23ClN5O2S+ and a molecular weight of 456.98 g/mol. Its IUPAC name is [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID87828014
Molecular FormulaC22H23ClN5O2S+
Molecular Weight456.98 g/mol
Exact Mass456.13
IUPAC Name[(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C(C1=CC2=CC=C[N@@+]2(N2CCN(c3nc4ccc(Cl)cc4o3)CC2)C1)N1CCSC1
InChIInChI=1S/C22H23ClN5O2S/c23-17-3-4-19-20(13-17)30-22(24-19)25-5-7-27(8-6-25)28-10-1-2-18(28)12-16(14-28)21(29)26-9-11-31-15-26/h1-4,10,12-13H,5-9,11,14-15H2/q+1/t28-/m1/s1
InChIKeyPBJANKSXDOIMPL-MUUNZHRXSA-N
XLogP3.22
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 87828014) is [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone is O=C(C1=CC2=CC=C[N@@+]2(N2CCN(c3nc4ccc(Cl)cc4o3)CC2)C1)N1CCSC1.
What is the InChIKey of [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is PBJANKSXDOIMPL-MUUNZHRXSA-N. The full InChI is InChI=1S/C22H23ClN5O2S/c23-17-3-4-19-20(13-17)30-22(24-19)25-5-7-27(8-6-25)28-10-1-2-18(28)12-16(14-28)21(29)26-9-11-31-15-26/h1-4,10,12-13H,5-9,11,14-15H2/q+1/t28-/m1/s1.
What are the key properties of [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 456.98 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 87828014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).