3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide

C25H28N4O2S — CID 142392077

IUPAC3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3cccc(-c4csc(NC5CC5)n4)c3)cc2)C[C@H](C)O1
InChIInChI=1S/C25H28N4O2S/c1-16-13-29(14-17(2)31-16)22-10-8-20(9-11-22)26-24(30)19-5-3-4-18(12-19)23-15-32-25(28-23)27-21-6-7-21/h3-5,8-12,15-17,21H,6-7,13-14H2,1-2H3,(H,26,30)(H,27,28)/t16-,17+
InChIKeyUIGXHRHKVCKDJR-CALCHBBNSA-N
MW448.59 g/mol
LogP5.25
Rot. Bonds6

About 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide

3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide (PubChem CID 142392077) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide
PubChem CID142392077
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)c3cccc(-c4csc(NC5CC5)n4)c3)cc2)C[C@H](C)O1
InChIInChI=1S/C25H28N4O2S/c1-16-13-29(14-17(2)31-16)22-10-8-20(9-11-22)26-24(30)19-5-3-4-18(12-19)23-15-32-25(28-23)27-21-6-7-21/h3-5,8-12,15-17,21H,6-7,13-14H2,1-2H3,(H,26,30)(H,27,28)/t16-,17+
InChIKeyUIGXHRHKVCKDJR-CALCHBBNSA-N
XLogP5.25
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(cyclopentylamino)-1,3-thiazol-4-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzamide
CID 142392046
2-amino-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 155037559
4-tert-butyl-N-[3-[2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3688158
N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide
CID 25165292
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide
CID 52512892
[2-[[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] carbamate
CID 175186749
N-cyclopropyl-4-(3-methylphenyl)-1,3-thiazol-2-amine
CID 62941085
N-cyclopropyl-3-[[4-[3-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylbenzamide
CID 141106921
N-[2-[[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
CID 154666839
N-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]naphthalene-2-carboxamide
CID 42764148
4-(2,6-dimethylmorpholin-4-yl)-N-quinolin-3-ylbenzamide
CID 10406295
3-cyclopentyl-N-[3-[2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-yl]phenyl]propanamide
CID 3526507

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide?
The IUPAC name of 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide (CID 142392077) is 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide.
What is the SMILES notation for 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide?
The canonical SMILES for 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide is C[C@@H]1CN(c2ccc(NC(=O)c3cccc(-c4csc(NC5CC5)n4)c3)cc2)C[C@H](C)O1.
What is the InChIKey of 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide?
The InChIKey is UIGXHRHKVCKDJR-CALCHBBNSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16-13-29(14-17(2)31-16)22-10-8-20(9-11-22)26-24(30)19-5-3-4-18(12-19)23-15-32-25(28-23)27-21-6-7-21/h3-5,8-12,15-17,21H,6-7,13-14H2,1-2H3,(H,26,30)(H,27,28)/t16-,17+.
What are the key properties of 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide?
3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide has a molecular weight of 448.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide is sourced from PubChem (CID 142392077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).