(2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C27H31N5O5 — CID 177200498

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC4COCCN4)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C27H31N5O5/c28-14-21(31-26(33)25-15-29-8-1-10-36-25)12-18-2-4-19(5-3-18)20-6-7-24-23(13-20)32(27(34)37-24)16-22-17-35-11-9-30-22/h2-7,13,21-22,25,29-30H,1,8-12,15-17H2,(H,31,33)/t21-,22?,25-/m0/s1
InChIKeyBTSOPMKAKIEUDW-KOVVYZNRSA-N
MW505.58 g/mol
LogP1.18
Rot. Bonds7

About (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 177200498) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID177200498
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC4COCCN4)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C27H31N5O5/c28-14-21(31-26(33)25-15-29-8-1-10-36-25)12-18-2-4-19(5-3-18)20-6-7-24-23(13-20)32(27(34)37-24)16-22-17-35-11-9-30-22/h2-7,13,21-22,25,29-30H,1,8-12,15-17H2,(H,31,33)/t21-,22?,25-/m0/s1
InChIKeyBTSOPMKAKIEUDW-KOVVYZNRSA-N
XLogP1.18
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 177200498) is (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC4COCCN4)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is BTSOPMKAKIEUDW-KOVVYZNRSA-N. The full InChI is InChI=1S/C27H31N5O5/c28-14-21(31-26(33)25-15-29-8-1-10-36-25)12-18-2-4-19(5-3-18)20-6-7-24-23(13-20)32(27(34)37-24)16-22-17-35-11-9-30-22/h2-7,13,21-22,25,29-30H,1,8-12,15-17H2,(H,31,33)/t21-,22?,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-[3-(morpholin-3-ylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 177200498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).