N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide

C17H25N3O2S — CID 95302613

IUPACN-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)N3CCSCC3)cc2)C[C@H](C)O1
InChIInChI=1S/C17H25N3O2S/c1-13-11-20(12-14(2)22-13)16-5-3-15(4-6-16)18-17(21)19-7-9-23-10-8-19/h3-6,13-14H,7-12H2,1-2H3,(H,18,21)/t13-,14+
InChIKeyMYVCVBCNJUUXQO-OKILXGFUSA-N
MW335.47 g/mol
LogP2.88
Rot. Bonds2

About N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide

N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide (PubChem CID 95302613) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide
PubChem CID95302613
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)N3CCSCC3)cc2)C[C@H](C)O1
InChIInChI=1S/C17H25N3O2S/c1-13-11-20(12-14(2)22-13)16-5-3-15(4-6-16)18-17(21)19-7-9-23-10-8-19/h3-6,13-14H,7-12H2,1-2H3,(H,18,21)/t13-,14+
InChIKeyMYVCVBCNJUUXQO-OKILXGFUSA-N
XLogP2.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2,2-dimethylmorpholine-4-carboxamide
CID 95300473
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2,2-dimethylmorpholine-4-carboxamide
CID 95057139
(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-propan-2-ylurea
CID 49283001
O-methyl N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]carbamothioate
CID 6934493
tert-butyl N-[1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoyl]piperidin-3-yl]-N-methylcarbamate
CID 86812976
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 60611860
1-(cyclopropylmethyl)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]urea
CID 94336075
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]morpholine-4-carboxamide
CID 94189690
4-amino-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide
CID 70892650

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide (CID 95302613) is N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide is C[C@@H]1CN(c2ccc(NC(=O)N3CCSCC3)cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide?
The InChIKey is MYVCVBCNJUUXQO-OKILXGFUSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-13-11-20(12-14(2)22-13)16-5-3-15(4-6-16)18-17(21)19-7-9-23-10-8-19/h3-6,13-14H,7-12H2,1-2H3,(H,18,21)/t13-,14+.
What are the key properties of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide?
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 95302613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).