(2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide

C17H22N4O3S — CID 166262994

IUPAC(2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
SMILESO=C(Nc1nc(C2CCOCC2)cs1)[C@@H]1CC[C@H](Cn2ccnc2)O1
InChIInChI=1S/C17H22N4O3S/c22-16(15-2-1-13(24-15)9-21-6-5-18-11-21)20-17-19-14(10-25-17)12-3-7-23-8-4-12/h5-6,10-13,15H,1-4,7-9H2,(H,19,20,22)/t13-,15+/m1/s1
InChIKeyZUBVMTVENJFPGV-HIFRSBDPSA-N
MW362.46 g/mol
LogP2.42
Rot. Bonds5

About (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide

(2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide (PubChem CID 166262994) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
PubChem CID166262994
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
SMILESO=C(Nc1nc(C2CCOCC2)cs1)[C@@H]1CC[C@H](Cn2ccnc2)O1
InChIInChI=1S/C17H22N4O3S/c22-16(15-2-1-13(24-15)9-21-6-5-18-11-21)20-17-19-14(10-25-17)12-3-7-23-8-4-12/h5-6,10-13,15H,1-4,7-9H2,(H,19,20,22)/t13-,15+/m1/s1
InChIKeyZUBVMTVENJFPGV-HIFRSBDPSA-N
XLogP2.42
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide (CID 166262994) is (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide is O=C(Nc1nc(C2CCOCC2)cs1)[C@@H]1CC[C@H](Cn2ccnc2)O1.
What is the InChIKey of (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide?
The InChIKey is ZUBVMTVENJFPGV-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22N4O3S/c22-16(15-2-1-13(24-15)9-21-6-5-18-11-21)20-17-19-14(10-25-17)12-3-7-23-8-4-12/h5-6,10-13,15H,1-4,7-9H2,(H,19,20,22)/t13-,15+/m1/s1.
What are the key properties of (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide?
(2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(imidazol-1-ylmethyl)-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 166262994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).