methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid

C23H25N5O3S — CID 86641503

IUPACmethyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid
SMILESCc1sc(NC(=O)c2ccc(N3CCC(N(C)C(=O)O)CC3)nc2)nc1-c1ccccc1
InChIInChI=1S/C23H25N5O3S/c1-15-20(16-6-4-3-5-7-16)25-22(32-15)26-21(29)17-8-9-19(24-14-17)28-12-10-18(11-13-28)27(2)23(30)31/h3-9,14,18H,10-13H2,1-2H3,(H,30,31)(H,25,26,29)
InChIKeyKIEXEPRCTYBZNW-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.34
Rot. Bonds5

About methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid

methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid (PubChem CID 86641503) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid
PubChem CID86641503
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Namemethyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid
SMILESCc1sc(NC(=O)c2ccc(N3CCC(N(C)C(=O)O)CC3)nc2)nc1-c1ccccc1
InChIInChI=1S/C23H25N5O3S/c1-15-20(16-6-4-3-5-7-16)25-22(32-15)26-21(29)17-8-9-19(24-14-17)28-12-10-18(11-13-28)27(2)23(30)31/h3-9,14,18H,10-13H2,1-2H3,(H,30,31)(H,25,26,29)
InChIKeyKIEXEPRCTYBZNW-UHFFFAOYSA-N
XLogP4.34
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid?
The IUPAC name of methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid (CID 86641503) is methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid is Cc1sc(NC(=O)c2ccc(N3CCC(N(C)C(=O)O)CC3)nc2)nc1-c1ccccc1.
What is the InChIKey of methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid?
The InChIKey is KIEXEPRCTYBZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-15-20(16-6-4-3-5-7-16)25-22(32-15)26-21(29)17-8-9-19(24-14-17)28-12-10-18(11-13-28)27(2)23(30)31/h3-9,14,18H,10-13H2,1-2H3,(H,30,31)(H,25,26,29).
What are the key properties of methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid?
methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid has a molecular weight of 451.55 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-[5-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 86641503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).