(2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide

C24H24N4O3S — CID 168876444

IUPAC(2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3sc(=O)n(C4CC4)c3c2)cc1)N1CCO[C@H](C(N)=O)C1
InChIInChI=1S/C24H24N4O3S/c25-13-19(27-9-10-31-21(14-27)23(26)29)11-15-1-3-16(4-2-15)17-5-8-22-20(12-17)28(18-6-7-18)24(30)32-22/h1-5,8,12,18-19,21H,6-7,9-11,14H2,(H2,26,29)/t19-,21-/m0/s1
InChIKeyDISACDXUBHFNJM-FPOVZHCZSA-N
MW448.55 g/mol
LogP2.69
Rot. Bonds6

About (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide

(2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide (PubChem CID 168876444) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide
PubChem CID168876444
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3sc(=O)n(C4CC4)c3c2)cc1)N1CCO[C@H](C(N)=O)C1
InChIInChI=1S/C24H24N4O3S/c25-13-19(27-9-10-31-21(14-27)23(26)29)11-15-1-3-16(4-2-15)17-5-8-22-20(12-17)28(18-6-7-18)24(30)32-22/h1-5,8,12,18-19,21H,6-7,9-11,14H2,(H2,26,29)/t19-,21-/m0/s1
InChIKeyDISACDXUBHFNJM-FPOVZHCZSA-N
XLogP2.69
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide (CID 168876444) is (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3sc(=O)n(C4CC4)c3c2)cc1)N1CCO[C@H](C(N)=O)C1.
What is the InChIKey of (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide?
The InChIKey is DISACDXUBHFNJM-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H24N4O3S/c25-13-19(27-9-10-31-21(14-27)23(26)29)11-15-1-3-16(4-2-15)17-5-8-22-20(12-17)28(18-6-7-18)24(30)32-22/h1-5,8,12,18-19,21H,6-7,9-11,14H2,(H2,26,29)/t19-,21-/m0/s1.
What are the key properties of (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide?
(2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide is sourced from PubChem (CID 168876444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).