3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea

C22H26N4O2S — CID 59989169

IUPAC3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H26N4O2S/c1-25(2)21(27)23-17-11-13-26(14-12-17)15-16-7-9-18(10-8-16)28-22-24-19-5-3-4-6-20(19)29-22/h3-10,17H,11-15H2,1-2H3,(H,23,27)
InChIKeyPCYYPXCCVPPBCQ-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.32
Rot. Bonds5

About 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea

3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea (PubChem CID 59989169) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
PubChem CID59989169
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H26N4O2S/c1-25(2)21(27)23-17-11-13-26(14-12-17)15-16-7-9-18(10-8-16)28-22-24-19-5-3-4-6-20(19)29-22/h3-10,17H,11-15H2,1-2H3,(H,23,27)
InChIKeyPCYYPXCCVPPBCQ-UHFFFAOYSA-N
XLogP4.32
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
CID 59989113
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]benzamide
CID 11248476
N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide
CID 54575364
N-[1-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yloxy)phenyl]methyl]piperidin-4-yl]prop-2-enamide
CID 146256746

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea (CID 59989169) is 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea is CN(C)C(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea?
The InChIKey is PCYYPXCCVPPBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-25(2)21(27)23-17-11-13-26(14-12-17)15-16-7-9-18(10-8-16)28-22-24-19-5-3-4-6-20(19)29-22/h3-10,17H,11-15H2,1-2H3,(H,23,27).
What are the key properties of 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea?
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea has a molecular weight of 410.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 59989169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).