(10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione

C33H35N5O6S — CID 131931464

IUPAC(10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione
SMILESCOc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3c(C)nc4sccn34)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2
InChIInChI=1S/C33H35N5O6S/c1-20-31(37-12-13-45-33(37)34-20)32(41)36-16-25-28(17-36)43-19-22-4-3-5-24(14-22)44-26-10-6-21(15-27(26)42-2)7-11-30(40)38(23-8-9-23)18-29(39)35-25/h3-6,10,12-15,23,25,28H,7-9,11,16-19H2,1-2H3,(H,35,39)/t25-,28-/m0/s1
InChIKeyNDYXRSGKDZKLDB-LSYYVWMOSA-N
MW629.74 g/mol
LogP3.97
Rot. Bonds3

About (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione

(10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione (PubChem CID 131931464) has the molecular formula C33H35N5O6S and a molecular weight of 629.74 g/mol. Its IUPAC name is (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione.

Molecular Properties

Compound Name(10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione
PubChem CID131931464
Molecular FormulaC33H35N5O6S
Molecular Weight629.74 g/mol
Exact Mass629.23
IUPAC Name(10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione
SMILESCOc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3c(C)nc4sccn34)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2
InChIInChI=1S/C33H35N5O6S/c1-20-31(37-12-13-45-33(37)34-20)32(41)36-16-25-28(17-36)43-19-22-4-3-5-24(14-22)44-26-10-6-21(15-27(26)42-2)7-11-30(40)38(23-8-9-23)18-29(39)35-25/h3-6,10,12-15,23,25,28H,7-9,11,16-19H2,1-2H3,(H,35,39)/t25-,28-/m0/s1
InChIKeyNDYXRSGKDZKLDB-LSYYVWMOSA-N
XLogP3.97
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.74
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione?
The IUPAC name of (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione (CID 131931464) is (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione.
What is the SMILES notation for (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione?
The canonical SMILES for (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione is COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3c(C)nc4sccn34)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2.
What is the InChIKey of (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione?
The InChIKey is NDYXRSGKDZKLDB-LSYYVWMOSA-N. The full InChI is InChI=1S/C33H35N5O6S/c1-20-31(37-12-13-45-33(37)34-20)32(41)36-16-25-28(17-36)43-19-22-4-3-5-24(14-22)44-26-10-6-21(15-27(26)42-2)7-11-30(40)38(23-8-9-23)18-29(39)35-25/h3-6,10,12-15,23,25,28H,7-9,11,16-19H2,1-2H3,(H,35,39)/t25-,28-/m0/s1.
What are the key properties of (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione?
(10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione has a molecular weight of 629.74 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-18-cyclopropyl-24-methoxy-12-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione is sourced from PubChem (CID 131931464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).