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

C23H26N5O3S+ — CID 87827787

IUPAC[(4S)-4-[4-(6-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCOc1ccc2nc(N3CCN([N@@+]45C=CC=C4C=C(C(=O)N4CCSC4)C5)CC3)oc2c1
InChIInChI=1S/C23H26N5O3S/c1-30-19-4-5-20-21(14-19)31-23(24-20)25-6-8-27(9-7-25)28-11-2-3-18(28)13-17(15-28)22(29)26-10-12-32-16-26/h2-5,11,13-14H,6-10,12,15-16H2,1H3/q+1/t28-/m1/s1
InChIKeyHUFOQAOIZNRUQT-MUUNZHRXSA-N
MW452.56 g/mol
LogP2.57
Rot. Bonds4

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

[(4S)-4-[4-(6-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 87827787) has the molecular formula C23H26N5O3S+ and a molecular weight of 452.56 g/mol. Its IUPAC name is [(4S)-4-[4-(6-methoxy-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-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID87827787
Molecular FormulaC23H26N5O3S+
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC Name[(4S)-4-[4-(6-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCOc1ccc2nc(N3CCN([N@@+]45C=CC=C4C=C(C(=O)N4CCSC4)C5)CC3)oc2c1
InChIInChI=1S/C23H26N5O3S/c1-30-19-4-5-20-21(14-19)31-23(24-20)25-6-8-27(9-7-25)28-11-2-3-18(28)13-17(15-28)22(29)26-10-12-32-16-26/h2-5,11,13-14H,6-10,12,15-16H2,1H3/q+1/t28-/m1/s1
InChIKeyHUFOQAOIZNRUQT-MUUNZHRXSA-N
XLogP2.57
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-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-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 87827787) is [(4S)-4-[4-(6-methoxy-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-methoxy-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-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone is COc1ccc2nc(N3CCN([N@@+]45C=CC=C4C=C(C(=O)N4CCSC4)C5)CC3)oc2c1.
What is the InChIKey of [(4S)-4-[4-(6-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is HUFOQAOIZNRUQT-MUUNZHRXSA-N. The full InChI is InChI=1S/C23H26N5O3S/c1-30-19-4-5-20-21(14-19)31-23(24-20)25-6-8-27(9-7-25)28-11-2-3-18(28)13-17(15-28)22(29)26-10-12-32-16-26/h2-5,11,13-14H,6-10,12,15-16H2,1H3/q+1/t28-/m1/s1.
What are the key properties of [(4S)-4-[4-(6-methoxy-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(4S)-4-[4-(6-methoxy-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 452.56 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[4-(6-methoxy-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 87827787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).