N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide

C21H32N6O4S — CID 135233666

IUPACN-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide
SMILESCN(N=O)c1nc(C2=CCC(NC(=O)CN3CCOSO3)CC2)ccc1NCC(C)(C)C
InChIInChI=1S/C21H32N6O4S/c1-21(2,3)14-22-18-10-9-17(24-20(18)26(4)25-29)15-5-7-16(8-6-15)23-19(28)13-27-11-12-30-32-31-27/h5,9-10,16,22H,6-8,11-14H2,1-4H3,(H,23,28)
InChIKeyNMRROENQRCAEIK-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.54
Rot. Bonds8

About N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide

N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide (PubChem CID 135233666) has the molecular formula C21H32N6O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide
PubChem CID135233666
Molecular FormulaC21H32N6O4S
Molecular Weight464.59 g/mol
Exact Mass464.22
IUPAC NameN-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide
SMILESCN(N=O)c1nc(C2=CCC(NC(=O)CN3CCOSO3)CC2)ccc1NCC(C)(C)C
InChIInChI=1S/C21H32N6O4S/c1-21(2,3)14-22-18-10-9-17(24-20(18)26(4)25-29)15-5-7-16(8-6-15)23-19(28)13-27-11-12-30-32-31-27/h5,9-10,16,22H,6-8,11-14H2,1-4H3,(H,23,28)
InChIKeyNMRROENQRCAEIK-UHFFFAOYSA-N
XLogP3.54
TPSA108.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide 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

6-(6-hydroxypyridin-3-yl)-2-(2-morpholinoethylamino)-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45269515
N-[3-(2,2-dimethylpropylamino)-6-[2-(3,3,3-trifluoropropanoyl)-2-azabicyclo[2.2.2]oct-5-en-5-yl]-2-pyridinyl]-N-methylnitrous amide
CID 135233665
2-(2-morpholin-4-ylethylamino)-6-(2-oxo-1H-pyrimidin-5-yl)-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3-one
CID 70317793
N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 71117185
N'-[2-(methoxyamino)ethyl]-2-oxo-N-[6-(6-oxo-2,5-dihydro-1H-pyridin-3-yl)-2-(2-propoxyethylamino)-3-pyridinyl]ethanimidamide
CID 88269956
2-(dimethylamino)-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]acetamide
CID 135233325
N-[3-(2,2-dimethylpropylamino)-6-[4-[N-[(4-propan-2-ylpiperazin-1-yl)methyl]anilino]cyclohexen-1-yl]-2-pyridinyl]-N-methylnitrous amide
CID 135233337
(Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide
CID 135233678
N-[6-[8-[(Z)-2-amino-3-aminosulfanylprop-2-enoyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-(2,2-dimethylpropylamino)-2-pyridinyl]-N-methylnitrous amide
CID 135233686
N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-4-methylmorpholine-2-carboxamide
CID 135233842
4-(cyclohexylmethyl)-6-[(E,4Z)-4-hydroxyiminopent-2-en-3-yl]-2-(2-morpholin-4-ylethylamino)pyrido[2,3-b]pyrazin-3-one
CID 143411031
N-(2-methoxyethyl)-2-[(6-methyl-3-nitro-2-pyridinyl)amino]propanamide
CID 104400030

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide?
The IUPAC name of N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide (CID 135233666) is N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide.
What is the SMILES notation for N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide?
The canonical SMILES for N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide is CN(N=O)c1nc(C2=CCC(NC(=O)CN3CCOSO3)CC2)ccc1NCC(C)(C)C.
What is the InChIKey of N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide?
The InChIKey is NMRROENQRCAEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4S/c1-21(2,3)14-22-18-10-9-17(24-20(18)26(4)25-29)15-5-7-16(8-6-15)23-19(28)13-27-11-12-30-32-31-27/h5,9-10,16,22H,6-8,11-14H2,1-4H3,(H,23,28).
What are the key properties of N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide?
N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide has a molecular weight of 464.59 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]-2-(1,3,2,4-dioxathiazinan-4-yl)acetamide is sourced from PubChem (CID 135233666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).