[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine

C13H16N4O3S — CID 114399381

IUPAC[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine
SMILESCc1nc2cc(N3CCOC(CN)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H16N4O3S/c1-8-15-10-4-11(12(17(18)19)5-13(10)21-8)16-2-3-20-9(6-14)7-16/h4-5,9H,2-3,6-7,14H2,1H3
InChIKeyFXALDEQJHFNDOB-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.68
Rot. Bonds3

About [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine

[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine (PubChem CID 114399381) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine
PubChem CID114399381
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine
SMILESCc1nc2cc(N3CCOC(CN)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H16N4O3S/c1-8-15-10-4-11(12(17(18)19)5-13(10)21-8)16-2-3-20-9(6-14)7-16/h4-5,9H,2-3,6-7,14H2,1H3
InChIKeyFXALDEQJHFNDOB-UHFFFAOYSA-N
XLogP1.68
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol
CID 81209113
1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
CID 43556910
4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine
CID 103577760
2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid
CID 64616645
[4-(3-nitro-4-pyridinyl)morpholin-2-yl]methanamine
CID 114399426
[4-(8-nitroquinolin-5-yl)morpholin-2-yl]methanamine
CID 114399511
1-[4-(4-fluoro-5-methyl-2-nitrophenyl)morpholin-2-yl]ethanamine
CID 103594251
[4-(5-nitro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
CID 114399352
1-methoxy-3-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)propan-2-ol
CID 63200652
[4-[2-(difluoromethyl)-4-nitrophenyl]morpholin-2-yl]methanamine
CID 114399445
[4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholin-2-yl]methanamine
CID 65209424
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine?
The IUPAC name of [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine (CID 114399381) is [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine.
What is the SMILES notation for [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine?
The canonical SMILES for [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine is Cc1nc2cc(N3CCOC(CN)C3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine?
The InChIKey is FXALDEQJHFNDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-15-10-4-11(12(17(18)19)5-13(10)21-8)16-2-3-20-9(6-14)7-16/h4-5,9H,2-3,6-7,14H2,1H3.
What are the key properties of [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine?
[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine has a molecular weight of 308.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine is sourced from PubChem (CID 114399381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).