7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C19H27N3O5S — CID 91921113

IUPAC7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCCNC(=O)N1CCOc2ccc(CCC(=O)NC3CCS(=O)(=O)C3)cc2C1
InChIInChI=1S/C19H27N3O5S/c1-2-20-19(24)22-8-9-27-17-5-3-14(11-15(17)12-22)4-6-18(23)21-16-7-10-28(25,26)13-16/h3,5,11,16H,2,4,6-10,12-13H2,1H3,(H,20,24)(H,21,23)
InChIKeyULVYESYDTDWQLO-UHFFFAOYSA-N
MW409.51 g/mol
LogP0.85
Rot. Bonds5

About 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 91921113) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID91921113
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCCNC(=O)N1CCOc2ccc(CCC(=O)NC3CCS(=O)(=O)C3)cc2C1
InChIInChI=1S/C19H27N3O5S/c1-2-20-19(24)22-8-9-27-17-5-3-14(11-15(17)12-22)4-6-18(23)21-16-7-10-28(25,26)13-16/h3,5,11,16H,2,4,6-10,12-13H2,1H3,(H,20,24)(H,21,23)
InChIKeyULVYESYDTDWQLO-UHFFFAOYSA-N
XLogP0.85
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921114
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110774382
7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91910075
N-ethyl-7-[3-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-3-oxopropyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921110
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-(4-ethylphenyl)propanamide
CID 110600975
N-cyclopentyl-7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91912129
7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921119
3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide
CID 91921100
N-cyclopropyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
CID 110070340
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111307121
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine
CID 65431787

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 91921113) is 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CCNC(=O)N1CCOc2ccc(CCC(=O)NC3CCS(=O)(=O)C3)cc2C1.
What is the InChIKey of 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is ULVYESYDTDWQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-2-20-19(24)22-8-9-27-17-5-3-14(11-15(17)12-22)4-6-18(23)21-16-7-10-28(25,26)13-16/h3,5,11,16H,2,4,6-10,12-13H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 91921113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).