3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide

C21H25N3OS — CID 91835034

IUPAC3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C21H25N3OS/c1-15-7-10-26-18(15)20(25)22-19-16-11-23-8-9-24(12-16)14-21(19,13-23)17-5-3-2-4-6-17/h2-7,10,16,19H,8-9,11-14H2,1H3,(H,22,25)
InChIKeyVQRCSGBANLJLOL-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.35
Rot. Bonds3

About 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide

3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide (PubChem CID 91835034) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
PubChem CID91835034
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C21H25N3OS/c1-15-7-10-26-18(15)20(25)22-19-16-11-23-8-9-24(12-16)14-21(19,13-23)17-5-3-2-4-6-17/h2-7,10,16,19H,8-9,11-14H2,1H3,(H,22,25)
InChIKeyVQRCSGBANLJLOL-UHFFFAOYSA-N
XLogP2.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
CID 156584364
2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131923030
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
1-(difluoromethyl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
CID 131892112
3-methyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 47114392
4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid
CID 98842200
2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid
CID 131907966
2-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 24708997
N-(1-ethylpiperidin-4-yl)-3-methylthiophene-2-carboxamide
CID 30768194
3-methyl-N-(3-methylazetidin-3-yl)thiophene-2-carboxamide
CID 130913749

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide (CID 91835034) is 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide is Cc1ccsc1C(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide?
The InChIKey is VQRCSGBANLJLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-7-10-26-18(15)20(25)22-19-16-11-23-8-9-24(12-16)14-21(19,13-23)17-5-3-2-4-6-17/h2-7,10,16,19H,8-9,11-14H2,1H3,(H,22,25).
What are the key properties of 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide?
3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91835034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).