N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide

C21H21N3O2S — CID 167772423

IUPACN'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide
SMILESCN(Cc1cccc2ccccc12)C(=O)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C21H21N3O2S/c1-24(13-15-9-6-8-14-7-2-3-10-16(14)15)20(26)19(25)23-21-22-17-11-4-5-12-18(17)27-21/h2-3,6-10H,4-5,11-13H2,1H3,(H,22,23,25)
InChIKeyFZHAOANLFQWEAY-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.77
Rot. Bonds3

About N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide

N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide (PubChem CID 167772423) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide.

Molecular Properties

Compound NameN'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide
PubChem CID167772423
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide
SMILESCN(Cc1cccc2ccccc12)C(=O)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C21H21N3O2S/c1-24(13-15-9-6-8-14-7-2-3-10-16(14)15)20(26)19(25)23-21-22-17-11-4-5-12-18(17)27-21/h2-3,6-10H,4-5,11-13H2,1H3,(H,22,23,25)
InChIKeyFZHAOANLFQWEAY-UHFFFAOYSA-N
XLogP3.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825177
2-naphthalen-1-yl-N-[2-oxo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)ethyl]acetamide
CID 16606453
2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 6466381
2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 2545950
2-(3-bromo-2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 146022567
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 33039912
2-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 112760910
2-naphthalen-1-yl-N-(5-propyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)acetamide
CID 8550637
N-[2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 47070902
(2R)-2-amino-4-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 87753791
3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 2931255

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide?
The IUPAC name of N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide (CID 167772423) is N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide.
What is the SMILES notation for N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide?
The canonical SMILES for N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide is CN(Cc1cccc2ccccc12)C(=O)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide?
The InChIKey is FZHAOANLFQWEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-24(13-15-9-6-8-14-7-2-3-10-16(14)15)20(26)19(25)23-21-22-17-11-4-5-12-18(17)27-21/h2-3,6-10H,4-5,11-13H2,1H3,(H,22,23,25).
What are the key properties of N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide?
N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide has a molecular weight of 379.49 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(naphthalen-1-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide is sourced from PubChem (CID 167772423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).