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

C28H33N5O4S — CID 91668623

IUPAC2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]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(c4ccnc(OCC5CC5)c4)C3)cc2)s1
InChIInChI=1S/C28H33N5O4S/c1-17(30-27(35)26-18(2)31-28(38-26)32-19(3)34)21-6-8-23(9-7-21)37-24-11-13-33(15-24)22-10-12-29-25(14-22)36-16-20-4-5-20/h6-10,12,14,17,20,24H,4-5,11,13,15-16H2,1-3H3,(H,30,35)(H,31,32,34)/t17-,24+/m0/s1
InChIKeyLBFQSESMRFLEPG-BXKMTCNYSA-N
MW535.67 g/mol
LogP4.74
Rot. Bonds10

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

2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91668623) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91668623
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Name2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]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(c4ccnc(OCC5CC5)c4)C3)cc2)s1
InChIInChI=1S/C28H33N5O4S/c1-17(30-27(35)26-18(2)31-28(38-26)32-19(3)34)21-6-8-23(9-7-21)37-24-11-13-33(15-24)22-10-12-29-25(14-22)36-16-20-4-5-20/h6-10,12,14,17,20,24H,4-5,11,13,15-16H2,1-3H3,(H,30,35)(H,31,32,34)/t17-,24+/m0/s1
InChIKeyLBFQSESMRFLEPG-BXKMTCNYSA-N
XLogP4.74
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 91668623) is 2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-4-pyridinyl]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(c4ccnc(OCC5CC5)c4)C3)cc2)s1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is LBFQSESMRFLEPG-BXKMTCNYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-17(30-27(35)26-18(2)31-28(38-26)32-19(3)34)21-6-8-23(9-7-21)37-24-11-13-33(15-24)22-10-12-29-25(14-22)36-16-20-4-5-20/h6-10,12,14,17,20,24H,4-5,11,13,15-16H2,1-3H3,(H,30,35)(H,31,32,34)/t17-,24+/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 535.67 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-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).