[4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid

C33H38N4O2S — CID 68972213

IUPAC[4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid
SMILESO=C(O)N(CCN(Cc1ccccc1)Cc1ccccc1)C1(Cc2ccccc2)CCNCC1Cc1cncs1
InChIInChI=1S/C33H38N4O2S/c38-32(39)37(19-18-36(24-28-12-6-2-7-13-28)25-29-14-8-3-9-15-29)33(21-27-10-4-1-5-11-27)16-17-34-22-30(33)20-31-23-35-26-40-31/h1-15,23,26,30,34H,16-22,24-25H2,(H,38,39)
InChIKeyCBTXBRJPLMTFDF-UHFFFAOYSA-N
MW554.76 g/mol
LogP5.96
Rot. Bonds12

About [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid

[4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid (PubChem CID 68972213) has the molecular formula C33H38N4O2S and a molecular weight of 554.76 g/mol. Its IUPAC name is [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid.

Molecular Properties

Compound Name[4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid
PubChem CID68972213
Molecular FormulaC33H38N4O2S
Molecular Weight554.76 g/mol
Exact Mass554.27
IUPAC Name[4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid
SMILESO=C(O)N(CCN(Cc1ccccc1)Cc1ccccc1)C1(Cc2ccccc2)CCNCC1Cc1cncs1
InChIInChI=1S/C33H38N4O2S/c38-32(39)37(19-18-36(24-28-12-6-2-7-13-28)25-29-14-8-3-9-15-29)33(21-27-10-4-1-5-11-27)16-17-34-22-30(33)20-31-23-35-26-40-31/h1-15,23,26,30,34H,16-22,24-25H2,(H,38,39)
InChIKeyCBTXBRJPLMTFDF-UHFFFAOYSA-N
XLogP5.96
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid?
The IUPAC name of [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid (CID 68972213) is [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid.
What is the SMILES notation for [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid?
The canonical SMILES for [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid is O=C(O)N(CCN(Cc1ccccc1)Cc1ccccc1)C1(Cc2ccccc2)CCNCC1Cc1cncs1.
What is the InChIKey of [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid?
The InChIKey is CBTXBRJPLMTFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2S/c38-32(39)37(19-18-36(24-28-12-6-2-7-13-28)25-29-14-8-3-9-15-29)33(21-27-10-4-1-5-11-27)16-17-34-22-30(33)20-31-23-35-26-40-31/h1-15,23,26,30,34H,16-22,24-25H2,(H,38,39).
What are the key properties of [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid?
[4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid has a molecular weight of 554.76 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-3-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-[2-(dibenzylamino)ethyl]carbamic acid is sourced from PubChem (CID 68972213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).