N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide

C16H20N4O4S2 — CID 55575594

IUPACN-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4S2/c1-9-5-19(6-10(2)24-9)7-12-8-25-16(17-12)18-15(21)14-4-13(20(22)23)11(3)26-14/h4,8-10H,5-7H2,1-3H3,(H,17,18,21)
InChIKeyROKCUPAPFUFXHU-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.28
Rot. Bonds5

About N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 55575594) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID55575594
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC NameN-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4S2/c1-9-5-19(6-10(2)24-9)7-12-8-25-16(17-12)18-15(21)14-4-13(20(22)23)11(3)26-14/h4,8-10H,5-7H2,1-3H3,(H,17,18,21)
InChIKeyROKCUPAPFUFXHU-UHFFFAOYSA-N
XLogP3.28
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 25466368
4-chloro-N-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 25487721
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 42933449
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55507209
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 134055791
N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 30216768
5-(cyclopropanecarbonylamino)-N-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 30202076
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 51324198
4-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 55507882
4,5-dimethyl-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 30185625
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxamide
CID 112807851
4-acetyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 24611361

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 55575594) is N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is ROKCUPAPFUFXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-9-5-19(6-10(2)24-9)7-12-8-25-16(17-12)18-15(21)14-4-13(20(22)23)11(3)26-14/h4,8-10H,5-7H2,1-3H3,(H,17,18,21).
What are the key properties of N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 55575594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).