[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C24H22Cl2N4O4S — CID 68798302

IUPAC[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILES[H]/N=C(\N)N1CCC(N(C(=O)c2ccc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2OC(=O)O)CC1
InChIInChI=1S/C24H22Cl2N4O4S/c25-15-6-7-17(18(26)12-15)21(31)30(16-8-10-29(11-9-16)23(27)28)19-13-20(14-4-2-1-3-5-14)35-22(19)34-24(32)33/h1-7,12-13,16H,8-11H2,(H3,27,28)(H,32,33)
InChIKeyBPGCZIZJRQHOKK-UHFFFAOYSA-N
MW533.44 g/mol
LogP5.78
Rot. Bonds5

About [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68798302) has the molecular formula C24H22Cl2N4O4S and a molecular weight of 533.44 g/mol. Its IUPAC name is [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68798302
Molecular FormulaC24H22Cl2N4O4S
Molecular Weight533.44 g/mol
Exact Mass532.07
IUPAC Name[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILES[H]/N=C(\N)N1CCC(N(C(=O)c2ccc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2OC(=O)O)CC1
InChIInChI=1S/C24H22Cl2N4O4S/c25-15-6-7-17(18(26)12-15)21(31)30(16-8-10-29(11-9-16)23(27)28)19-13-20(14-4-2-1-3-5-14)35-22(19)34-24(32)33/h1-7,12-13,16H,8-11H2,(H3,27,28)(H,32,33)
InChIKeyBPGCZIZJRQHOKK-UHFFFAOYSA-N
XLogP5.78
TPSA119.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.44
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68798302) is [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is [H]/N=C(\N)N1CCC(N(C(=O)c2ccc(Cl)cc2Cl)c2cc(-c3ccccc3)sc2OC(=O)O)CC1.
What is the InChIKey of [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is BPGCZIZJRQHOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4S/c25-15-6-7-17(18(26)12-15)21(31)30(16-8-10-29(11-9-16)23(27)28)19-13-20(14-4-2-1-3-5-14)35-22(19)34-24(32)33/h1-7,12-13,16H,8-11H2,(H3,27,28)(H,32,33).
What are the key properties of [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 533.44 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68798302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).