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

C27H33N7O4S — CID 91824858

IUPAC2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N5CCOCC5)n4)C3)cc2)s1
InChIInChI=1S/C27H33N7O4S/c1-17(29-25(36)24-18(2)30-27(39-24)31-19(3)35)20-4-6-21(7-5-20)38-22-9-11-34(16-22)23-8-10-28-26(32-23)33-12-14-37-15-13-33/h4-8,10,17,22H,9,11-16H2,1-3H3,(H,29,36)(H,30,31,35)/t17-,22?/m0/s1
InChIKeyQXFBTFYEKZRDOB-LBOXEOMUSA-N
MW551.67 g/mol
LogP3.19
Rot. Bonds8

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

2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91824858) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID91824858
Molecular FormulaC27H33N7O4S
Molecular Weight551.67 g/mol
Exact Mass551.23
IUPAC Name2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N5CCOCC5)n4)C3)cc2)s1
InChIInChI=1S/C27H33N7O4S/c1-17(29-25(36)24-18(2)30-27(39-24)31-19(3)35)20-4-6-21(7-5-20)38-22-9-11-34(16-22)23-8-10-28-26(32-23)33-12-14-37-15-13-33/h4-8,10,17,22H,9,11-16H2,1-3H3,(H,29,36)(H,30,31,35)/t17-,22?/m0/s1
InChIKeyQXFBTFYEKZRDOB-LBOXEOMUSA-N
XLogP3.19
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 91824858) is 2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N5CCOCC5)n4)C3)cc2)s1.
What is the InChIKey of 2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is QXFBTFYEKZRDOB-LBOXEOMUSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-17(29-25(36)24-18(2)30-27(39-24)31-19(3)35)20-4-6-21(7-5-20)38-22-9-11-34(16-22)23-8-10-28-26(32-23)33-12-14-37-15-13-33/h4-8,10,17,22H,9,11-16H2,1-3H3,(H,29,36)(H,30,31,35)/t17-,22?/m0/s1.
What are the key properties of 2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methyl-N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91824858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).