1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea

C17H18N4O3S — CID 126777839

IUPAC1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea
SMILESCOc1ccc2nc(NC(=O)NC(C)c3ccncc3OC)sc2c1
InChIInChI=1S/C17H18N4O3S/c1-10(12-6-7-18-9-14(12)24-3)19-16(22)21-17-20-13-5-4-11(23-2)8-15(13)25-17/h4-10H,1-3H3,(H2,19,20,21,22)
InChIKeyZEKMSOYNISHWPP-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.59
Rot. Bonds5

About 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea

1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea (PubChem CID 126777839) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea
PubChem CID126777839
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea
SMILESCOc1ccc2nc(NC(=O)NC(C)c3ccncc3OC)sc2c1
InChIInChI=1S/C17H18N4O3S/c1-10(12-6-7-18-9-14(12)24-3)19-16(22)21-17-20-13-5-4-11(23-2)8-15(13)25-17/h4-10H,1-3H3,(H2,19,20,21,22)
InChIKeyZEKMSOYNISHWPP-UHFFFAOYSA-N
XLogP3.59
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
CID 43328820
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95157998
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 1091092
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
CID 22299752
2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62638641
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea?
The IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea (CID 126777839) is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea?
The canonical SMILES for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea is COc1ccc2nc(NC(=O)NC(C)c3ccncc3OC)sc2c1.
What is the InChIKey of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea?
The InChIKey is ZEKMSOYNISHWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10(12-6-7-18-9-14(12)24-3)19-16(22)21-17-20-13-5-4-11(23-2)8-15(13)25-17/h4-10H,1-3H3,(H2,19,20,21,22).
What are the key properties of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea?
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea has a molecular weight of 358.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea is sourced from PubChem (CID 126777839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).