6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide

C20H26N4O2S — CID 97442505

IUPAC6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
SMILESCC(C)CNC(=O)c1nc2c(s1)CCN(C(=O)NCc1ccccc1)CC2
InChIInChI=1S/C20H26N4O2S/c1-14(2)12-21-18(25)19-23-16-8-10-24(11-9-17(16)27-19)20(26)22-13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyXCBYPSRRZMJDKC-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.84
Rot. Bonds5

About 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide

6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide (PubChem CID 97442505) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
PubChem CID97442505
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
SMILESCC(C)CNC(=O)c1nc2c(s1)CCN(C(=O)NCc1ccccc1)CC2
InChIInChI=1S/C20H26N4O2S/c1-14(2)12-21-18(25)19-23-16-8-10-24(11-9-17(16)27-19)20(26)22-13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyXCBYPSRRZMJDKC-UHFFFAOYSA-N
XLogP2.84
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155876423
N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155849745
2-N-[(3-methoxyphenyl)methyl]-6-N-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
CID 97442474
6-acetyl-N-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442469
N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155875363
2-N-benzyl-6-N-(2-methylpropyl)pyridine-2,6-dicarboxamide
CID 109094402
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826
N-benzyl-2-(cyclopropanecarbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90525827
N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155869134
N-benzylazonane-1-carboxamide
CID 130689649
N-(2-methylpropyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53147267
[3-anilino-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamic acid
CID 69483112

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide?
The IUPAC name of 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide (CID 97442505) is 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide.
What is the SMILES notation for 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide?
The canonical SMILES for 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide is CC(C)CNC(=O)c1nc2c(s1)CCN(C(=O)NCc1ccccc1)CC2.
What is the InChIKey of 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide?
The InChIKey is XCBYPSRRZMJDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-14(2)12-21-18(25)19-23-16-8-10-24(11-9-17(16)27-19)20(26)22-13-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide?
6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide has a molecular weight of 386.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide is sourced from PubChem (CID 97442505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).