2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

C27H33N5O4S — CID 91668626

IUPAC2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCCCOc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)cn1
InChIInChI=1S/C27H33N5O4S/c1-5-14-35-24-11-8-21(15-28-24)32-13-12-23(16-32)36-22-9-6-20(7-10-22)17(2)29-26(34)25-18(3)30-27(37-25)31-19(4)33/h6-11,15,17,23H,5,12-14,16H2,1-4H3,(H,29,34)(H,30,31,33)/t17-,23+/m0/s1
InChIKeyAUESRZZJQLUSMJ-GAJHUEQPSA-N
MW523.66 g/mol
LogP4.74
Rot. Bonds10

About 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91668626) 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-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID91668626
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCCCOc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)cn1
InChIInChI=1S/C27H33N5O4S/c1-5-14-35-24-11-8-21(15-28-24)32-13-12-23(16-32)36-22-9-6-20(7-10-22)17(2)29-26(34)25-18(3)30-27(37-25)31-19(4)33/h6-11,15,17,23H,5,12-14,16H2,1-4H3,(H,29,34)(H,30,31,33)/t17-,23+/m0/s1
InChIKeyAUESRZZJQLUSMJ-GAJHUEQPSA-N
XLogP4.74
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
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-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-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-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 91668626) is 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-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-(6-propoxy-3-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-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is CCCOc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)cn1.
What is the InChIKey of 2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is AUESRZZJQLUSMJ-GAJHUEQPSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-5-14-35-24-11-8-21(15-28-24)32-13-12-23(16-32)36-22-9-6-20(7-10-22)17(2)29-26(34)25-18(3)30-27(37-25)31-19(4)33/h6-11,15,17,23H,5,12-14,16H2,1-4H3,(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-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 4.74, 10 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-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).