N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine

C27H46N6O2S — CID 157042611

IUPACN-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine
SMILESCC1=Cc2sc(CN3CCNCC3)cc2N=C(N)C1.CCCN(C=O)CCCNC(=O)CC(C)(C)C
InChIInChI=1S/C14H20N4S.C13H26N2O2/c1-10-6-13-12(17-14(15)7-10)8-11(19-13)9-18-4-2-16-3-5-18;1-5-8-15(11-16)9-6-7-14-12(17)10-13(2,3)4/h6,8,16H,2-5,7,9H2,1H3,(H2,15,17);11H,5-10H2,1-4H3,(H,14,17)
InChIKeyZGYZIKYQQSFQBH-UHFFFAOYSA-N
MW518.77 g/mol
LogP3.75
Rot. Bonds10

About N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine

N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine (PubChem CID 157042611) has the molecular formula C27H46N6O2S and a molecular weight of 518.77 g/mol. Its IUPAC name is N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine.

Molecular Properties

Compound NameN-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine
PubChem CID157042611
Molecular FormulaC27H46N6O2S
Molecular Weight518.77 g/mol
Exact Mass518.34
IUPAC NameN-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine
SMILESCC1=Cc2sc(CN3CCNCC3)cc2N=C(N)C1.CCCN(C=O)CCCNC(=O)CC(C)(C)C
InChIInChI=1S/C14H20N4S.C13H26N2O2/c1-10-6-13-12(17-14(15)7-10)8-11(19-13)9-18-4-2-16-3-5-18;1-5-8-15(11-16)9-6-7-14-12(17)10-13(2,3)4/h6,8,16H,2-5,7,9H2,1H3,(H2,15,17);11H,5-10H2,1-4H3,(H,14,17)
InChIKeyZGYZIKYQQSFQBH-UHFFFAOYSA-N
XLogP3.75
TPSA103.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.77
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391133
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
5,5-dimethyl-N-(3-piperazin-1-ylpropyl)hexanamide
CID 119394555
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-(2,5-dimethylthiophen-3-yl)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119394631
5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
CID 178176458
1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane
CID 65245916
3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid
CID 62935271
N-[2-oxo-2-(3-piperazin-1-ylpropylamino)ethyl]butanamide
CID 119393390
4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide
CID 119392750
2-(1,4-diazepan-1-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 54773686
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[5-amino-7-[3-(3,3-dimethylbutanoylamino)propyl-propylcarbamoyl]-6H-pyrazolo[4,5-b]azepin-1-yl]pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162731263

Frequently Asked Questions

What is the IUPAC name of N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine?
The IUPAC name of N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine (CID 157042611) is N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine.
What is the SMILES notation for N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine?
The canonical SMILES for N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine is CC1=Cc2sc(CN3CCNCC3)cc2N=C(N)C1.CCCN(C=O)CCCNC(=O)CC(C)(C)C.
What is the InChIKey of N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine?
The InChIKey is ZGYZIKYQQSFQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S.C13H26N2O2/c1-10-6-13-12(17-14(15)7-10)8-11(19-13)9-18-4-2-16-3-5-18;1-5-8-15(11-16)9-6-7-14-12(17)10-13(2,3)4/h6,8,16H,2-5,7,9H2,1H3,(H2,15,17);11H,5-10H2,1-4H3,(H,14,17).
What are the key properties of N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine?
N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine has a molecular weight of 518.77 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[formyl(propyl)amino]propyl]-3,3-dimethylbutanamide;7-methyl-2-(piperazin-1-ylmethyl)-6H-thieno[3,2-b]azepin-5-amine is sourced from PubChem (CID 157042611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).