N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

C25H35N3OS — CID 43964428

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)C34CC5CC(CC(C5)C3)C4)nc2c1C
InChIInChI=1S/C25H35N3OS/c1-16-6-7-21-22(17(16)2)26-24(30-21)28(9-5-8-27(3)4)23(29)25-13-18-10-19(14-25)12-20(11-18)15-25/h6-7,18-20H,5,8-15H2,1-4H3
InChIKeyIAWXCMWPLLVAER-UHFFFAOYSA-N
MW425.64 g/mol
LogP5.41
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (PubChem CID 43964428) has the molecular formula C25H35N3OS and a molecular weight of 425.64 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
PubChem CID43964428
Molecular FormulaC25H35N3OS
Molecular Weight425.64 g/mol
Exact Mass425.25
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)C34CC5CC(CC(C5)C3)C4)nc2c1C
InChIInChI=1S/C25H35N3OS/c1-16-6-7-21-22(17(16)2)26-24(30-21)28(9-5-8-27(3)4)23(29)25-13-18-10-19(14-25)12-20(11-18)15-25/h6-7,18-20H,5,8-15H2,1-4H3
InChIKeyIAWXCMWPLLVAER-UHFFFAOYSA-N
XLogP5.41
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 44931568
4-benzyl-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964153
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
CID 44930998
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
CID 43964442
2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41341198
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44930995
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,4-difluorobenzamide
CID 43964652
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494453
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44932188
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41348257
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44898659

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (CID 43964428) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is Cc1ccc2sc(N(CCCN(C)C)C(=O)C34CC5CC(CC(C5)C3)C4)nc2c1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is IAWXCMWPLLVAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OS/c1-16-6-7-21-22(17(16)2)26-24(30-21)28(9-5-8-27(3)4)23(29)25-13-18-10-19(14-25)12-20(11-18)15-25/h6-7,18-20H,5,8-15H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 425.64 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 43964428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).