N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

C23H24N4O2S2 — CID 139918991

IUPACN-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESO=C(NCCCC1CCN(C(=O)c2cccs2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C23H24N4O2S2/c28-22(19-14-17-15-25-20-6-1-7-21(31-19)27(17)20)24-10-2-4-16-8-11-26(12-9-16)23(29)18-5-3-13-30-18/h1,3,5-7,13-16H,2,4,8-12H2,(H,24,28)
InChIKeyRTBVVUMEYDZBSV-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.29
Rot. Bonds6

About N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (PubChem CID 139918991) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
PubChem CID139918991
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC NameN-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESO=C(NCCCC1CCN(C(=O)c2cccs2)CC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C23H24N4O2S2/c28-22(19-14-17-15-25-20-6-1-7-21(31-19)27(17)20)24-10-2-4-16-8-11-26(12-9-16)23(29)18-5-3-13-30-18/h1,3,5-7,13-16H,2,4,8-12H2,(H,24,28)
InChIKeyRTBVVUMEYDZBSV-UHFFFAOYSA-N
XLogP4.29
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The IUPAC name of N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (CID 139918991) is N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide.
What is the SMILES notation for N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The canonical SMILES for N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is O=C(NCCCC1CCN(C(=O)c2cccs2)CC1)C1=Cc2cnc3cccc(n23)S1.
What is the InChIKey of N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The InChIKey is RTBVVUMEYDZBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c28-22(19-14-17-15-25-20-6-1-7-21(31-19)27(17)20)24-10-2-4-16-8-11-26(12-9-16)23(29)18-5-3-13-30-18/h1,3,5-7,13-16H,2,4,8-12H2,(H,24,28).
What are the key properties of N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide has a molecular weight of 452.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is sourced from PubChem (CID 139918991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).