4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid

C21H31N5O3S — CID 175891463

IUPAC4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid
SMILESCCCN(CCC)C(=O)C1=Cc2sc(CN3CCN(C(=O)O)CC3)cc2N=C(N)C1
InChIInChI=1S/C21H31N5O3S/c1-3-5-25(6-4-2)20(27)15-11-18-17(23-19(22)12-15)13-16(30-18)14-24-7-9-26(10-8-24)21(28)29/h11,13H,3-10,12,14H2,1-2H3,(H2,22,23)(H,28,29)
InChIKeyKSAVTZZZVSTACH-UHFFFAOYSA-N
MW433.58 g/mol
LogP2.97
Rot. Bonds7

About 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid

4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 175891463) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid
PubChem CID175891463
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid
SMILESCCCN(CCC)C(=O)C1=Cc2sc(CN3CCN(C(=O)O)CC3)cc2N=C(N)C1
InChIInChI=1S/C21H31N5O3S/c1-3-5-25(6-4-2)20(27)15-11-18-17(23-19(22)12-15)13-16(30-18)14-24-7-9-26(10-8-24)21(28)29/h11,13H,3-10,12,14H2,1-2H3,(H2,22,23)(H,28,29)
InChIKeyKSAVTZZZVSTACH-UHFFFAOYSA-N
XLogP2.97
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

5-amino-2-[[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
CID 169020628
propan-2-yl N-[2-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methoxy]ethyl]carbamate
CID 169020637
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
2-amino-7-fluoro-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 150131747
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463984
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
5-amino-2-bromo-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
CID 178176458
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
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 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid (CID 175891463) is 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid is CCCN(CCC)C(=O)C1=Cc2sc(CN3CCN(C(=O)O)CC3)cc2N=C(N)C1.
What is the InChIKey of 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is KSAVTZZZVSTACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-3-5-25(6-4-2)20(27)15-11-18-17(23-19(22)12-15)13-16(30-18)14-24-7-9-26(10-8-24)21(28)29/h11,13H,3-10,12,14H2,1-2H3,(H2,22,23)(H,28,29).
What are the key properties of 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid?
4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 433.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-7-(dipropylcarbamoyl)-6H-thieno[3,2-b]azepin-2-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175891463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).