3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C33H37N5O4S — CID 71515397

IUPAC3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N(C)Cc3cnn(C)c3)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H37N5O4S/c1-20-5-10-29(27(11-20)28-19-43-33(35-28)38-16-24-7-8-25(17-38)30(24)32(40)41)42-18-26-9-6-23(12-21(26)2)31(39)36(3)14-22-13-34-37(4)15-22/h5-6,9-13,15,19,24-25,30H,7-8,14,16-18H2,1-4H3,(H,40,41)
InChIKeyYYEOWHKJFQDDQZ-UHFFFAOYSA-N
MW599.76 g/mol
LogP5.56
Rot. Bonds9

About 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 71515397) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID71515397
Molecular FormulaC33H37N5O4S
Molecular Weight599.76 g/mol
Exact Mass599.26
IUPAC Name3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N(C)Cc3cnn(C)c3)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H37N5O4S/c1-20-5-10-29(27(11-20)28-19-43-33(35-28)38-16-24-7-8-25(17-38)30(24)32(40)41)42-18-26-9-6-23(12-21(26)2)31(39)36(3)14-22-13-34-37(4)15-22/h5-6,9-13,15,19,24-25,30H,7-8,14,16-18H2,1-4H3,(H,40,41)
InChIKeyYYEOWHKJFQDDQZ-UHFFFAOYSA-N
XLogP5.56
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 71515397) is 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N(C)Cc3cnn(C)c3)cc2C)c(-c2csc(N3CC4CCC(C3)C4C(=O)O)n2)c1.
What is the InChIKey of 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is YYEOWHKJFQDDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-20-5-10-29(27(11-20)28-19-43-33(35-28)38-16-24-7-8-25(17-38)30(24)32(40)41)42-18-26-9-6-23(12-21(26)2)31(39)36(3)14-22-13-34-37(4)15-22/h5-6,9-13,15,19,24-25,30H,7-8,14,16-18H2,1-4H3,(H,40,41).
What are the key properties of 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 599.76 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 71515397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).