N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide

C24H21N3O2S — CID 9173864

IUPACN-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3cc4c5c(c3)CC(=O)N5CCC4)cs2)c1)C1CC1
InChIInChI=1S/C24H21N3O2S/c28-21-12-18-10-17(9-15-4-2-8-27(21)22(15)18)20-13-30-24(26-20)16-3-1-5-19(11-16)25-23(29)14-6-7-14/h1,3,5,9-11,13-14H,2,4,6-8,12H2,(H,25,29)
InChIKeyZBJUGAOTCJWKFQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.66
Rot. Bonds4

About N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide

N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide (PubChem CID 9173864) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
PubChem CID9173864
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3cc4c5c(c3)CC(=O)N5CCC4)cs2)c1)C1CC1
InChIInChI=1S/C24H21N3O2S/c28-21-12-18-10-17(9-15-4-2-8-27(21)22(15)18)20-13-30-24(26-20)16-3-1-5-19(11-16)25-23(29)14-6-7-14/h1,3,5,9-11,13-14H,2,4,6-8,12H2,(H,25,29)
InChIKeyZBJUGAOTCJWKFQ-UHFFFAOYSA-N
XLogP4.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide (CID 9173864) is N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide is O=C(Nc1cccc(-c2nc(-c3cc4c5c(c3)CC(=O)N5CCC4)cs2)c1)C1CC1.
What is the InChIKey of N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is ZBJUGAOTCJWKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c28-21-12-18-10-17(9-15-4-2-8-27(21)22(15)18)20-13-30-24(26-20)16-3-1-5-19(11-16)25-23(29)14-6-7-14/h1,3,5,9-11,13-14H,2,4,6-8,12H2,(H,25,29).
What are the key properties of N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide?
N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 415.52 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 9173864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).