ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene

C27H41N3OS — CID 142463627

IUPACethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene
SMILESCC.CC.Cc1cc(C=O)n(Cc2nc(N3CCCCC3)sc2C)c1.Cc1ccccc1
InChIInChI=1S/C16H21N3OS.C7H8.2C2H6/c1-12-8-14(11-20)19(9-12)10-15-13(2)21-16(17-15)18-6-4-3-5-7-18;1-7-5-3-2-4-6-7;2*1-2/h8-9,11H,3-7,10H2,1-2H3;2-6H,1H3;2*1-2H3
InChIKeyRJHPCNGPCCLDQX-UHFFFAOYSA-N
MW455.71 g/mol
LogP7.46
Rot. Bonds4

About ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene

ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene (PubChem CID 142463627) has the molecular formula C27H41N3OS and a molecular weight of 455.71 g/mol. Its IUPAC name is ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene.

Molecular Properties

Compound Nameethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene
PubChem CID142463627
Molecular FormulaC27H41N3OS
Molecular Weight455.71 g/mol
Exact Mass455.30
IUPAC Nameethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene
SMILESCC.CC.Cc1cc(C=O)n(Cc2nc(N3CCCCC3)sc2C)c1.Cc1ccccc1
InChIInChI=1S/C16H21N3OS.C7H8.2C2H6/c1-12-8-14(11-20)19(9-12)10-15-13(2)21-16(17-15)18-6-4-3-5-7-18;1-7-5-3-2-4-6-7;2*1-2/h8-9,11H,3-7,10H2,1-2H3;2-6H,1H3;2*1-2H3
InChIKeyRJHPCNGPCCLDQX-UHFFFAOYSA-N
XLogP7.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.71
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde
CID 142463598
N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde
CID 142463560
5-methyl-4-phenyl-2-piperidin-1-yl-1,3-thiazole
CID 129303200
(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methylphosphonic acid
CID 69216464
2-(azocan-1-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
CID 62766450
4-(2-bromophenyl)-5-methyl-2-piperidin-1-yl-1,3-thiazole
CID 79838993
2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole
CID 79839553
4-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 62765228
5-methyl-2-piperidin-1-yl-1,3-thiazol-4-amine
CID 83108734
(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82431131
1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 62763999
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde
CID 50742382

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene?
The IUPAC name of ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene (CID 142463627) is ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene.
What is the SMILES notation for ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene?
The canonical SMILES for ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene is CC.CC.Cc1cc(C=O)n(Cc2nc(N3CCCCC3)sc2C)c1.Cc1ccccc1.
What is the InChIKey of ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene?
The InChIKey is RJHPCNGPCCLDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.C7H8.2C2H6/c1-12-8-14(11-20)19(9-12)10-15-13(2)21-16(17-15)18-6-4-3-5-7-18;1-7-5-3-2-4-6-7;2*1-2/h8-9,11H,3-7,10H2,1-2H3;2-6H,1H3;2*1-2H3.
What are the key properties of ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene?
ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene has a molecular weight of 455.71 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbaldehyde;toluene is sourced from PubChem (CID 142463627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).