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

C22H26N4OS2 — CID 59989113

IUPAC1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H26N4OS2/c1-2-23-21(28)24-17-11-13-26(14-12-17)15-16-7-9-18(10-8-16)27-22-25-19-5-3-4-6-20(19)29-22/h3-10,17H,2,11-15H2,1H3,(H2,23,24,28)
InChIKeyPVHZEAUQIFRCJQ-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.54
Rot. Bonds6

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

1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea (PubChem CID 59989113) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
PubChem CID59989113
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H26N4OS2/c1-2-23-21(28)24-17-11-13-26(14-12-17)15-16-7-9-18(10-8-16)27-22-25-19-5-3-4-6-20(19)29-22/h3-10,17H,2,11-15H2,1H3,(H2,23,24,28)
InChIKeyPVHZEAUQIFRCJQ-UHFFFAOYSA-N
XLogP4.54
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
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-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
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
1-[1-[[5-(1,3-benzothiazol-2-yloxy)cyclohepta-1,4,6-trien-1-yl]methyl]piperidin-4-yl]-3-ethylurea
CID 143381799
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenoxy]-1,3-benzothiazole
CID 91258771
N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]benzamide
CID 11248476

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea?
The IUPAC name of 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea (CID 59989113) is 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea?
The canonical SMILES for 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea is CCNC(=S)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea?
The InChIKey is PVHZEAUQIFRCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-2-23-21(28)24-17-11-13-26(14-12-17)15-16-7-9-18(10-8-16)27-22-25-19-5-3-4-6-20(19)29-22/h3-10,17H,2,11-15H2,1H3,(H2,23,24,28).
What are the key properties of 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea?
1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea has a molecular weight of 426.61 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea is sourced from PubChem (CID 59989113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).