N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide

C24H36N4O2S — CID 92667716

IUPACN-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(C(=O)c3cc4sccc4n3C)CC2)C1
InChIInChI=1S/C24H36N4O2S/c1-17-13-18(2)16-27(15-17)9-4-8-25-23(29)19-5-10-28(11-6-19)24(30)21-14-22-20(26(21)3)7-12-31-22/h7,12,14,17-19H,4-6,8-11,13,15-16H2,1-3H3,(H,25,29)/t17-,18-/m1/s1
InChIKeyDHBODTMLNCWNLZ-QZTJIDSGSA-N
MW444.65 g/mol
LogP3.58
Rot. Bonds6

About N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide (PubChem CID 92667716) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
PubChem CID92667716
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC NameN-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(C(=O)c3cc4sccc4n3C)CC2)C1
InChIInChI=1S/C24H36N4O2S/c1-17-13-18(2)16-27(15-17)9-4-8-25-23(29)19-5-10-28(11-6-19)24(30)21-14-22-20(26(21)3)7-12-31-22/h7,12,14,17-19H,4-6,8-11,13,15-16H2,1-3H3,(H,25,29)/t17-,18-/m1/s1
InChIKeyDHBODTMLNCWNLZ-QZTJIDSGSA-N
XLogP3.58
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide (CID 92667716) is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide is C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(C(=O)c3cc4sccc4n3C)CC2)C1.
What is the InChIKey of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
The InChIKey is DHBODTMLNCWNLZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-17-13-18(2)16-27(15-17)9-4-8-25-23(29)19-5-10-28(11-6-19)24(30)21-14-22-20(26(21)3)7-12-31-22/h7,12,14,17-19H,4-6,8-11,13,15-16H2,1-3H3,(H,25,29)/t17-,18-/m1/s1.
What are the key properties of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide has a molecular weight of 444.65 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 92667716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).