(2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide

C14H21ClN2OS — CID 173077834

IUPAC(2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide
SMILESC[C@]1([C@H](CN2CCSCC2)C(N)=O)C=CC(Cl)=CC1
InChIInChI=1S/C14H21ClN2OS/c1-14(4-2-11(15)3-5-14)12(13(16)18)10-17-6-8-19-9-7-17/h2-4,12H,5-10H2,1H3,(H2,16,18)/t12-,14+/m1/s1
InChIKeyWSNFITOILJRUOX-OCCSQVGLSA-N
MW300.86 g/mol
LogP2.23
Rot. Bonds4

About (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide

(2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide (PubChem CID 173077834) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide
PubChem CID173077834
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name(2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide
SMILESC[C@]1([C@H](CN2CCSCC2)C(N)=O)C=CC(Cl)=CC1
InChIInChI=1S/C14H21ClN2OS/c1-14(4-2-11(15)3-5-14)12(13(16)18)10-17-6-8-19-9-7-17/h2-4,12H,5-10H2,1H3,(H2,16,18)/t12-,14+/m1/s1
InChIKeyWSNFITOILJRUOX-OCCSQVGLSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide?
The IUPAC name of (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide (CID 173077834) is (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide.
What is the SMILES notation for (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide?
The canonical SMILES for (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide is C[C@]1([C@H](CN2CCSCC2)C(N)=O)C=CC(Cl)=CC1.
What is the InChIKey of (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide?
The InChIKey is WSNFITOILJRUOX-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-14(4-2-11(15)3-5-14)12(13(16)18)10-17-6-8-19-9-7-17/h2-4,12H,5-10H2,1H3,(H2,16,18)/t12-,14+/m1/s1.
What are the key properties of (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide?
(2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide has a molecular weight of 300.86 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-4-chloro-1-methylcyclohexa-2,4-dien-1-yl]-3-thiomorpholin-4-ylpropanamide is sourced from PubChem (CID 173077834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).