N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide

C20H22N4O3S — CID 46325883

IUPACN-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
SMILESCCOc1ccc(NC(=O)Nc2cc(C)c3nc(NC(=O)CC)sc3c2)cc1
InChIInChI=1S/C20H22N4O3S/c1-4-17(25)23-20-24-18-12(3)10-14(11-16(18)28-20)22-19(26)21-13-6-8-15(9-7-13)27-5-2/h6-11H,4-5H2,1-3H3,(H2,21,22,26)(H,23,24,25)
InChIKeySNLZVGWIANNHGJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.00
Rot. Bonds6

About N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide

N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide (PubChem CID 46325883) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
PubChem CID46325883
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
SMILESCCOc1ccc(NC(=O)Nc2cc(C)c3nc(NC(=O)CC)sc3c2)cc1
InChIInChI=1S/C20H22N4O3S/c1-4-17(25)23-20-24-18-12(3)10-14(11-16(18)28-20)22-19(26)21-13-6-8-15(9-7-13)27-5-2/h6-11H,4-5H2,1-3H3,(H2,21,22,26)(H,23,24,25)
InChIKeySNLZVGWIANNHGJ-UHFFFAOYSA-N
XLogP5.00
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 46325897
N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325867
N-[6-[(4-ethoxyphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]acetamide
CID 46325595
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7542324
1-(4-ethoxyphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081028
1-(4-ethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080246
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 26050890
N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325926
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325536

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide (CID 46325883) is N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide is CCOc1ccc(NC(=O)Nc2cc(C)c3nc(NC(=O)CC)sc3c2)cc1.
What is the InChIKey of N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is SNLZVGWIANNHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-17(25)23-20-24-18-12(3)10-14(11-16(18)28-20)22-19(26)21-13-6-8-15(9-7-13)27-5-2/h6-11H,4-5H2,1-3H3,(H2,21,22,26)(H,23,24,25).
What are the key properties of N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide?
N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 46325883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).