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

C29H34N4O4S — CID 118473247

IUPAC2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC5CC5)cc4C)C3)cc2)s1
InChIInChI=1S/C29H34N4O4S/c1-17-15-24(36-23-9-10-23)11-12-26(17)33-14-13-25(16-33)37-22-7-5-21(6-8-22)18(2)30-28(35)27-19(3)31-29(38-27)32-20(4)34/h5-8,11-12,15,18,23,25H,9-10,13-14,16H2,1-4H3,(H,30,35)(H,31,32,34)/t18-,25+/m0/s1
InChIKeyJRLJHYSCXSWNCO-AVRWGWEMSA-N
MW534.68 g/mol
LogP5.41
Rot. Bonds9

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

2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118473247) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID118473247
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC5CC5)cc4C)C3)cc2)s1
InChIInChI=1S/C29H34N4O4S/c1-17-15-24(36-23-9-10-23)11-12-26(17)33-14-13-25(16-33)37-22-7-5-21(6-8-22)18(2)30-28(35)27-19(3)31-29(38-27)32-20(4)34/h5-8,11-12,15,18,23,25H,9-10,13-14,16H2,1-4H3,(H,30,35)(H,31,32,34)/t18-,25+/m0/s1
InChIKeyJRLJHYSCXSWNCO-AVRWGWEMSA-N
XLogP5.41
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 118473247) is 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)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-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC5CC5)cc4C)C3)cc2)s1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is JRLJHYSCXSWNCO-AVRWGWEMSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-17-15-24(36-23-9-10-23)11-12-26(17)33-14-13-25(16-33)37-22-7-5-21(6-8-22)18(2)30-28(35)27-19(3)31-29(38-27)32-20(4)34/h5-8,11-12,15,18,23,25H,9-10,13-14,16H2,1-4H3,(H,30,35)(H,31,32,34)/t18-,25+/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118473247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).