(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide

C37H51N7O3S — CID 146257326

IUPAC(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C2=N[C@@H](C)[C@H](c3ccccc3)O2)C[C@H]1C(=O)NCc1cc2cnccc2s1
InChIInChI=1S/C37H51N7O3S/c1-26(2)40-31(14-8-11-19-42-17-9-5-10-18-42)36(46)44-21-20-43(37-41-27(3)34(47-37)28-12-6-4-7-13-28)25-32(44)35(45)39-24-30-22-29-23-38-16-15-33(29)48-30/h4,6-7,12-13,15-16,22-23,26-27,31-32,34,40H,5,8-11,14,17-21,24-25H2,1-3H3,(H,39,45)/t27-,31+,32-,34+/m0/s1
InChIKeyBZLJCIDLKRVGKU-KZJZXYEKSA-N
MW673.93 g/mol
LogP4.96
Rot. Bonds12

About (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide

(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 146257326) has the molecular formula C37H51N7O3S and a molecular weight of 673.93 g/mol. Its IUPAC name is (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
PubChem CID146257326
Molecular FormulaC37H51N7O3S
Molecular Weight673.93 g/mol
Exact Mass673.38
IUPAC Name(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C2=N[C@@H](C)[C@H](c3ccccc3)O2)C[C@H]1C(=O)NCc1cc2cnccc2s1
InChIInChI=1S/C37H51N7O3S/c1-26(2)40-31(14-8-11-19-42-17-9-5-10-18-42)36(46)44-21-20-43(37-41-27(3)34(47-37)28-12-6-4-7-13-28)25-32(44)35(45)39-24-30-22-29-23-38-16-15-33(29)48-30/h4,6-7,12-13,15-16,22-23,26-27,31-32,34,40H,5,8-11,14,17-21,24-25H2,1-3H3,(H,39,45)/t27-,31+,32-,34+/m0/s1
InChIKeyBZLJCIDLKRVGKU-KZJZXYEKSA-N
XLogP4.96
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.93
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide (CID 146257326) is (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide is CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C2=N[C@@H](C)[C@H](c3ccccc3)O2)C[C@H]1C(=O)NCc1cc2cnccc2s1.
What is the InChIKey of (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is BZLJCIDLKRVGKU-KZJZXYEKSA-N. The full InChI is InChI=1S/C37H51N7O3S/c1-26(2)40-31(14-8-11-19-42-17-9-5-10-18-42)36(46)44-21-20-43(37-41-27(3)34(47-37)28-12-6-4-7-13-28)25-32(44)35(45)39-24-30-22-29-23-38-16-15-33(29)48-30/h4,6-7,12-13,15-16,22-23,26-27,31-32,34,40H,5,8-11,14,17-21,24-25H2,1-3H3,(H,39,45)/t27-,31+,32-,34+/m0/s1.
What are the key properties of (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide?
(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 673.93 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 146257326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).