3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C34H41N9O5S — CID 138806775

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1cc(C)n(CCC(=O)N2CCc3c4ncn3CC(=O)NCCN(C(=O)c3csc(C)n3)CC(=O)NCCCOc3cccc(c3)C42)n1
InChIInChI=1S/C34H41N9O5S/c1-22-16-23(2)43(39-22)13-9-31(46)42-12-8-28-32-33(42)25-6-4-7-26(17-25)48-15-5-10-35-29(44)18-40(34(47)27-20-49-24(3)38-27)14-11-36-30(45)19-41(28)21-37-32/h4,6-7,16-17,20-21,33H,5,8-15,18-19H2,1-3H3,(H,35,44)(H,36,45)
InChIKeyIHHUHTUGJMYQGG-UHFFFAOYSA-N
MW687.83 g/mol
LogP2.18
Rot. Bonds4

About 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138806775) has the molecular formula C34H41N9O5S and a molecular weight of 687.83 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID138806775
Molecular FormulaC34H41N9O5S
Molecular Weight687.83 g/mol
Exact Mass687.30
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1cc(C)n(CCC(=O)N2CCc3c4ncn3CC(=O)NCCN(C(=O)c3csc(C)n3)CC(=O)NCCCOc3cccc(c3)C42)n1
InChIInChI=1S/C34H41N9O5S/c1-22-16-23(2)43(39-22)13-9-31(46)42-12-8-28-32-33(42)25-6-4-7-26(17-25)48-15-5-10-35-29(44)18-40(34(47)27-20-49-24(3)38-27)14-11-36-30(45)19-41(28)21-37-32/h4,6-7,16-17,20-21,33H,5,8-15,18-19H2,1-3H3,(H,35,44)(H,36,45)
InChIKeyIHHUHTUGJMYQGG-UHFFFAOYSA-N
XLogP2.18
TPSA156.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Related Compounds

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CID 134418893
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 134418894
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CID 154819793
N-isopropyl-6-(2-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138806775) is 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is Cc1cc(C)n(CCC(=O)N2CCc3c4ncn3CC(=O)NCCN(C(=O)c3csc(C)n3)CC(=O)NCCCOc3cccc(c3)C42)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is IHHUHTUGJMYQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O5S/c1-22-16-23(2)43(39-22)13-9-31(46)42-12-8-28-32-33(42)25-6-4-7-26(17-25)48-15-5-10-35-29(44)18-40(34(47)27-20-49-24(3)38-27)14-11-36-30(45)19-41(28)21-37-32/h4,6-7,16-17,20-21,33H,5,8-15,18-19H2,1-3H3,(H,35,44)(H,36,45).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 687.83 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-16-(2-methyl-1,3-thiazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138806775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).