2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide

C27H25N3OS — CID 162676662

IUPAC2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESO=C(CN1c2ccccc2C2CCCCC21)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H25N3OS/c31-26(17-30-23-10-4-1-7-20(23)21-8-2-5-11-24(21)30)28-19-15-13-18(14-16-19)27-29-22-9-3-6-12-25(22)32-27/h1,3-4,6-7,9-10,12-16,21,24H,2,5,8,11,17H2,(H,28,31)
InChIKeyKFKFFTJTKHCXHI-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.45
Rot. Bonds4

About 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide

2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 162676662) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID162676662
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC Name2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESO=C(CN1c2ccccc2C2CCCCC21)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H25N3OS/c31-26(17-30-23-10-4-1-7-20(23)21-8-2-5-11-24(21)30)28-19-15-13-18(14-16-19)27-29-22-9-3-6-12-25(22)32-27/h1,3-4,6-7,9-10,12-16,21,24H,2,5,8,11,17H2,(H,28,31)
InChIKeyKFKFFTJTKHCXHI-UHFFFAOYSA-N
XLogP6.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide (CID 162676662) is 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide is O=C(CN1c2ccccc2C2CCCCC21)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is KFKFFTJTKHCXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS/c31-26(17-30-23-10-4-1-7-20(23)21-8-2-5-11-24(21)30)28-19-15-13-18(14-16-19)27-29-22-9-3-6-12-25(22)32-27/h1,3-4,6-7,9-10,12-16,21,24H,2,5,8,11,17H2,(H,28,31).
What are the key properties of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide?
2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 439.58 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 162676662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).