8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide

C17H21N3O5S2 — CID 75544724

IUPAC8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
SMILESO=C(NCC1CCCO1)c1sc(=S)n2c1NC(=O)C1CC3OCOC3CC12
InChIInChI=1S/C17H21N3O5S2/c21-15-9-4-11-12(25-7-24-11)5-10(9)20-14(19-15)13(27-17(20)26)16(22)18-6-8-2-1-3-23-8/h8-12H,1-7H2,(H,18,22)(H,19,21)
InChIKeyZKNXDZIVMFXROU-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.83
Rot. Bonds3

About 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide

8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide (PubChem CID 75544724) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide.

Molecular Properties

Compound Name8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
PubChem CID75544724
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
SMILESO=C(NCC1CCCO1)c1sc(=S)n2c1NC(=O)C1CC3OCOC3CC12
InChIInChI=1S/C17H21N3O5S2/c21-15-9-4-11-12(25-7-24-11)5-10(9)20-14(19-15)13(27-17(20)26)16(22)18-6-8-2-1-3-23-8/h8-12H,1-7H2,(H,18,22)(H,19,21)
InChIKeyZKNXDZIVMFXROU-UHFFFAOYSA-N
XLogP1.83
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide 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

8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-oxo-N-(oxolan-2-ylmethyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 78331432
N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
CID 75544464
4-amino-3-ethyl-N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 752639
4-amino-3-benzyl-N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 42585843
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6552529
5-(aminomethyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 82171991
N-(oxolan-2-ylmethyl)-1-piperidin-4-ylpyrrole-2-carboxamide
CID 62716770
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-methyl-2-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387444
2,3-dimethyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51564223
2,3,5-trimethyl-4-oxo-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 52985518
4-amino-N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
CID 116668889

Frequently Asked Questions

What is the IUPAC name of 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide?
The IUPAC name of 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide (CID 75544724) is 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide.
What is the SMILES notation for 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide?
The canonical SMILES for 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide is O=C(NCC1CCCO1)c1sc(=S)n2c1NC(=O)C1CC3OCOC3CC12.
What is the InChIKey of 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide?
The InChIKey is ZKNXDZIVMFXROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c21-15-9-4-11-12(25-7-24-11)5-10(9)20-14(19-15)13(27-17(20)26)16(22)18-6-8-2-1-3-23-8/h8-12H,1-7H2,(H,18,22)(H,19,21).
What are the key properties of 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide?
8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-N-(oxolan-2-ylmethyl)-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide is sourced from PubChem (CID 75544724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).