propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate

C22H34N4O4S — CID 169020637

IUPACpropan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2sc(COCCNC(=O)OC(C)C)cc2N=C(N)C1
InChIInChI=1S/C22H34N4O4S/c1-5-8-26(9-6-2)21(27)16-11-19-18(25-20(23)12-16)13-17(31-19)14-29-10-7-24-22(28)30-15(3)4/h11,13,15H,5-10,12,14H2,1-4H3,(H2,23,25)(H,24,28)
InChIKeyMPNNOOGIWIKQBL-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.82
Rot. Bonds11

About propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate

propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate (PubChem CID 169020637) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate
PubChem CID169020637
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Namepropan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2sc(COCCNC(=O)OC(C)C)cc2N=C(N)C1
InChIInChI=1S/C22H34N4O4S/c1-5-8-26(9-6-2)21(27)16-11-19-18(25-20(23)12-16)13-17(31-19)14-29-10-7-24-22(28)30-15(3)4/h11,13,15H,5-10,12,14H2,1-4H3,(H2,23,25)(H,24,28)
InChIKeyMPNNOOGIWIKQBL-UHFFFAOYSA-N
XLogP3.82
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid
CID 175891463
5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
CID 178176488
5-amino-2-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
CID 178176548
4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate
CID 169020635
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[4-[5-[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]pentyl-methylamino]-2,3-dihydroxybutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170088030
5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
CID 178176458
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid
CID 178176532
4-[6-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[3-hydroxypropyl(propyl)carbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 170183766
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate?
The IUPAC name of propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate (CID 169020637) is propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate is CCCN(CCC)C(=O)C1=Cc2sc(COCCNC(=O)OC(C)C)cc2N=C(N)C1.
What is the InChIKey of propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate?
The InChIKey is MPNNOOGIWIKQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-5-8-26(9-6-2)21(27)16-11-19-18(25-20(23)12-16)13-17(31-19)14-29-10-7-24-22(28)30-15(3)4/h11,13,15H,5-10,12,14H2,1-4H3,(H2,23,25)(H,24,28).
What are the key properties of propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate?
propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate has a molecular weight of 450.61 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 169020637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).