N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide

C35H39N3O2S — CID 4302508

IUPACN-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3s2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H39N3O2S/c39-32(34-14-20-6-21(15-34)8-22(7-20)16-34)36-27-3-1-2-26(12-27)31-38-29-5-4-28(13-30(29)41-31)37-33(40)35-17-23-9-24(18-35)11-25(10-23)19-35/h1-5,12-13,20-25H,6-11,14-19H2,(H,36,39)(H,37,40)
InChIKeyYWVURHTYQAZLEK-UHFFFAOYSA-N
MW565.78 g/mol
LogP8.27
Rot. Bonds5

About N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide

N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide (PubChem CID 4302508) has the molecular formula C35H39N3O2S and a molecular weight of 565.78 g/mol. Its IUPAC name is N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
PubChem CID4302508
Molecular FormulaC35H39N3O2S
Molecular Weight565.78 g/mol
Exact Mass565.28
IUPAC NameN-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3s2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H39N3O2S/c39-32(34-14-20-6-21(15-34)8-22(7-20)16-34)36-27-3-1-2-26(12-27)31-38-29-5-4-28(13-30(29)41-31)37-33(40)35-17-23-9-24(18-35)11-25(10-23)19-35/h1-5,12-13,20-25H,6-11,14-19H2,(H,36,39)(H,37,40)
InChIKeyYWVURHTYQAZLEK-UHFFFAOYSA-N
XLogP8.27
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide (CID 4302508) is N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide is O=C(Nc1cccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3s2)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide?
The InChIKey is YWVURHTYQAZLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O2S/c39-32(34-14-20-6-21(15-34)8-22(7-20)16-34)36-27-3-1-2-26(12-27)31-38-29-5-4-28(13-30(29)41-31)37-33(40)35-17-23-9-24(18-35)11-25(10-23)19-35/h1-5,12-13,20-25H,6-11,14-19H2,(H,36,39)(H,37,40).
What are the key properties of N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide?
N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide has a molecular weight of 565.78 g/mol, XLogP of 8.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide is sourced from PubChem (CID 4302508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).