N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide

C24H31N3O2S — CID 9469050

IUPACN-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3O2S/c1-15(22-26-19-5-3-4-6-20(19)30-22)27(2)21(28)7-8-25-23(29)24-12-16-9-17(13-24)11-18(10-16)14-24/h3-6,15-18H,7-14H2,1-2H3,(H,25,29)/t15-,16?,17?,18?,24?/m1/s1
InChIKeyXCFGZPVIRWAHDK-LJQCHSNASA-N
MW425.60 g/mol
LogP4.54
Rot. Bonds6

About N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 9469050) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID9469050
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3O2S/c1-15(22-26-19-5-3-4-6-20(19)30-22)27(2)21(28)7-8-25-23(29)24-12-16-9-17(13-24)11-18(10-16)14-24/h3-6,15-18H,7-14H2,1-2H3,(H,25,29)/t15-,16?,17?,18?,24?/m1/s1
InChIKeyXCFGZPVIRWAHDK-LJQCHSNASA-N
XLogP4.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745
N-[3-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 31160209
2-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 8910317
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide
CID 24627819
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chloro-4-methylphenyl)-N-methylpropanamide
CID 24686395
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 75509985
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794438

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide (CID 9469050) is N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is XCFGZPVIRWAHDK-LJQCHSNASA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-15(22-26-19-5-3-4-6-20(19)30-22)27(2)21(28)7-8-25-23(29)24-12-16-9-17(13-24)11-18(10-16)14-24/h3-6,15-18H,7-14H2,1-2H3,(H,25,29)/t15-,16?,17?,18?,24?/m1/s1.
What are the key properties of N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 9469050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).