[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea

C20H21N5O2S — CID 78777861

IUPAC[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
SMILESNC(=O)Nc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H21N5O2S/c21-20(27)22-15-7-5-14(6-8-15)19(26)25-11-9-24(10-12-25)13-18-23-16-3-1-2-4-17(16)28-18/h1-8H,9-13H2,(H3,21,22,27)
InChIKeyRBXLWEWXMKWUBP-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.74
Rot. Bonds4

About [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea

[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea (PubChem CID 78777861) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea.

Molecular Properties

Compound Name[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
PubChem CID78777861
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
SMILESNC(=O)Nc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H21N5O2S/c21-20(27)22-15-7-5-14(6-8-15)19(26)25-11-9-24(10-12-25)13-18-23-16-3-1-2-4-17(16)28-18/h1-8H,9-13H2,(H3,21,22,27)
InChIKeyRBXLWEWXMKWUBP-UHFFFAOYSA-N
XLogP2.74
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9394350
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 99179828
1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55698261
N-[5-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]acetamide
CID 31748019
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225941
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033
(2S)-N-(4-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanamide
CID 9390965
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51206243

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea?
The IUPAC name of [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea (CID 78777861) is [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea.
What is the SMILES notation for [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea?
The canonical SMILES for [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea is NC(=O)Nc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea?
The InChIKey is RBXLWEWXMKWUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c21-20(27)22-15-7-5-14(6-8-15)19(26)25-11-9-24(10-12-25)13-18-23-16-3-1-2-4-17(16)28-18/h1-8H,9-13H2,(H3,21,22,27).
What are the key properties of [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea?
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea has a molecular weight of 395.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea is sourced from PubChem (CID 78777861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).