N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide

C23H30N2OS — CID 155512680

IUPACN-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide
SMILESCCCCCn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2ccccc21
InChIInChI=1S/C23H30N2OS/c1-2-3-6-9-25-19-7-4-5-8-20(19)27-22(25)24-21(26)23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3/b24-22+
InChIKeyJFUGQAZCOFFCAT-ZNTNEXAZSA-N
MW382.57 g/mol
LogP5.54
Rot. Bonds5

About N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide

N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide (PubChem CID 155512680) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide
PubChem CID155512680
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC NameN-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide
SMILESCCCCCn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2ccccc21
InChIInChI=1S/C23H30N2OS/c1-2-3-6-9-25-19-7-4-5-8-20(19)27-22(25)24-21(26)23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3/b24-22+
InChIKeyJFUGQAZCOFFCAT-ZNTNEXAZSA-N
XLogP5.54
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide?
The IUPAC name of N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide (CID 155512680) is N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide?
The canonical SMILES for N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide is CCCCCn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2ccccc21.
What is the InChIKey of N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide?
The InChIKey is JFUGQAZCOFFCAT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-2-3-6-9-25-19-7-4-5-8-20(19)27-22(25)24-21(26)23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3/b24-22+.
What are the key properties of N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide?
N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide has a molecular weight of 382.57 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pentyl-1,3-benzothiazol-2-ylidene)adamantane-1-carboxamide is sourced from PubChem (CID 155512680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).