2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

C27H33N5O4S — CID 91668629

IUPAC2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OC(C)C)c4)C3)cc2)s1
InChIInChI=1S/C27H33N5O4S/c1-16(2)35-24-14-21(10-12-28-24)32-13-11-23(15-32)36-22-8-6-20(7-9-22)17(3)29-26(34)25-18(4)30-27(37-25)31-19(5)33/h6-10,12,14,16-17,23H,11,13,15H2,1-5H3,(H,29,34)(H,30,31,33)/t17-,23+/m0/s1
InChIKeyBECBSGXWZWBCLC-GAJHUEQPSA-N
MW523.66 g/mol
LogP4.74
Rot. Bonds9

About 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91668629) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID91668629
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OC(C)C)c4)C3)cc2)s1
InChIInChI=1S/C27H33N5O4S/c1-16(2)35-24-14-21(10-12-28-24)32-13-11-23(15-32)36-22-8-6-20(7-9-22)17(3)29-26(34)25-18(4)30-27(37-25)31-19(5)33/h6-10,12,14,16-17,23H,11,13,15H2,1-5H3,(H,29,34)(H,30,31,33)/t17-,23+/m0/s1
InChIKeyBECBSGXWZWBCLC-GAJHUEQPSA-N
XLogP4.74
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide 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 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 91668629) is 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(OC(C)C)c4)C3)cc2)s1.
What is the InChIKey of 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BECBSGXWZWBCLC-GAJHUEQPSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-16(2)35-24-14-21(10-12-28-24)32-13-11-23(15-32)36-22-8-6-20(7-9-22)17(3)29-26(34)25-18(4)30-27(37-25)31-19(5)33/h6-10,12,14,16-17,23H,11,13,15H2,1-5H3,(H,29,34)(H,30,31,33)/t17-,23+/m0/s1.
What are the key properties of 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).