[3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid

C27H32N4O3S — CID 18679400

IUPAC[3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid
SMILESCCN(CC)C(=O)c1ccc(C2(c3cccc(NC(=O)O)c3)CCCN(Cc3nccs3)C2)cc1
InChIInChI=1S/C27H32N4O3S/c1-3-31(4-2)25(32)20-9-11-21(12-10-20)27(22-7-5-8-23(17-22)29-26(33)34)13-6-15-30(19-27)18-24-28-14-16-35-24/h5,7-12,14,16-17,29H,3-4,6,13,15,18-19H2,1-2H3,(H,33,34)
InChIKeyBEOSTGNGUUXCQR-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.30
Rot. Bonds8

About [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid

[3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid (PubChem CID 18679400) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid
PubChem CID18679400
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name[3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid
SMILESCCN(CC)C(=O)c1ccc(C2(c3cccc(NC(=O)O)c3)CCCN(Cc3nccs3)C2)cc1
InChIInChI=1S/C27H32N4O3S/c1-3-31(4-2)25(32)20-9-11-21(12-10-20)27(22-7-5-8-23(17-22)29-26(33)34)13-6-15-30(19-27)18-24-28-14-16-35-24/h5,7-12,14,16-17,29H,3-4,6,13,15,18-19H2,1-2H3,(H,33,34)
InChIKeyBEOSTGNGUUXCQR-UHFFFAOYSA-N
XLogP5.30
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid?
The IUPAC name of [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid (CID 18679400) is [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid.
What is the SMILES notation for [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid?
The canonical SMILES for [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid is CCN(CC)C(=O)c1ccc(C2(c3cccc(NC(=O)O)c3)CCCN(Cc3nccs3)C2)cc1.
What is the InChIKey of [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid?
The InChIKey is BEOSTGNGUUXCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-3-31(4-2)25(32)20-9-11-21(12-10-20)27(22-7-5-8-23(17-22)29-26(33)34)13-6-15-30(19-27)18-24-28-14-16-35-24/h5,7-12,14,16-17,29H,3-4,6,13,15,18-19H2,1-2H3,(H,33,34).
What are the key properties of [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid?
[3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid has a molecular weight of 492.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-(diethylcarbamoyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]phenyl]carbamic acid is sourced from PubChem (CID 18679400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).