2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C27H34N4O2S — CID 137426845

IUPAC2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(SN4CC(CO)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C27H34N4O2S/c1-3-10-30(11-4-2)27(33)23-12-22-9-8-21(14-25(22)29-26(28)15-23)20-6-5-7-24(13-20)34-31-16-19(17-31)18-32/h5-9,12-14,19,32H,3-4,10-11,15-18H2,1-2H3,(H2,28,29)
InChIKeyDVBGDKPQXLXRJV-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.71
Rot. Bonds9

About 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 137426845) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID137426845
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(SN4CC(CO)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C27H34N4O2S/c1-3-10-30(11-4-2)27(33)23-12-22-9-8-21(14-25(22)29-26(28)15-23)20-6-5-7-24(13-20)34-31-16-19(17-31)18-32/h5-9,12-14,19,32H,3-4,10-11,15-18H2,1-2H3,(H2,28,29)
InChIKeyDVBGDKPQXLXRJV-UHFFFAOYSA-N
XLogP4.71
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155406942
2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 155385890
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126696191
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 121429538
2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 137426841
2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
CID 155406701
tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
CID 167111281
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
2-amino-8-[4-(3-hydroxy-4-phenylpyrrolidine-1-carbonyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531171

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 137426845) is 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(SN4CC(CO)C4)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is DVBGDKPQXLXRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-3-10-30(11-4-2)27(33)23-12-22-9-8-21(14-25(22)29-26(28)15-23)20-6-5-7-24(13-20)34-31-16-19(17-31)18-32/h5-9,12-14,19,32H,3-4,10-11,15-18H2,1-2H3,(H2,28,29).
What are the key properties of 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 137426845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).