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

C26H31N5O4S — CID 91668627

IUPAC2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)ccn1
InChIInChI=1S/C26H31N5O4S/c1-5-34-23-14-20(10-12-27-23)31-13-11-22(15-31)35-21-8-6-19(7-9-21)16(2)28-25(33)24-17(3)29-26(36-24)30-18(4)32/h6-10,12,14,16,22H,5,11,13,15H2,1-4H3,(H,28,33)(H,29,30,32)/t16-,22+/m0/s1
InChIKeyFBVKTMWJHKVGJZ-KSFYIVLOSA-N
MW509.63 g/mol
LogP4.35
Rot. Bonds9

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

2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91668627) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91668627
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)ccn1
InChIInChI=1S/C26H31N5O4S/c1-5-34-23-14-20(10-12-27-23)31-13-11-22(15-31)35-21-8-6-19(7-9-21)16(2)28-25(33)24-17(3)29-26(36-24)30-18(4)32/h6-10,12,14,16,22H,5,11,13,15H2,1-4H3,(H,28,33)(H,29,30,32)/t16-,22+/m0/s1
InChIKeyFBVKTMWJHKVGJZ-KSFYIVLOSA-N
XLogP4.35
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 91668627) is 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCOc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)ccn1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is FBVKTMWJHKVGJZ-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-5-34-23-14-20(10-12-27-23)31-13-11-22(15-31)35-21-8-6-19(7-9-21)16(2)28-25(33)24-17(3)29-26(36-24)30-18(4)32/h6-10,12,14,16,22H,5,11,13,15H2,1-4H3,(H,28,33)(H,29,30,32)/t16-,22+/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).