3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea

C22H31N5OS — CID 156704328

IUPAC3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CC=C(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C22H31N5OS/c1-25(2)22(28)23-18-9-7-17(8-10-18)11-12-26-13-15-27(16-14-26)21-19-5-3-4-6-20(19)29-24-21/h3-7,18H,8-16H2,1-2H3,(H,23,28)
InChIKeyNSMYMYRVRURGRV-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.56
Rot. Bonds5

About 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea

3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea (PubChem CID 156704328) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea
PubChem CID156704328
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CC=C(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C22H31N5OS/c1-25(2)22(28)23-18-9-7-17(8-10-18)11-12-26-13-15-27(16-14-26)21-19-5-3-4-6-20(19)29-24-21/h3-7,18H,8-16H2,1-2H3,(H,23,28)
InChIKeyNSMYMYRVRURGRV-UHFFFAOYSA-N
XLogP3.56
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 154663132
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
CID 134135507
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]cyclopentanecarboxamide
CID 91497065
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide
CID 72699780
3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704261
1-N-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1-N',1-N'-dimethylethene-1,1-diamine
CID 167218480
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide
CID 156704392
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
N-[(2S)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-2-yl]propanamide
CID 11270474
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 86298732
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 123223051
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide
CID 126487926

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea (CID 156704328) is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea is CN(C)C(=O)NC1CC=C(CCN2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea?
The InChIKey is NSMYMYRVRURGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-25(2)22(28)23-18-9-7-17(8-10-18)11-12-26-13-15-27(16-14-26)21-19-5-3-4-6-20(19)29-24-21/h3-7,18H,8-16H2,1-2H3,(H,23,28).
What are the key properties of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea?
3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea has a molecular weight of 413.59 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea is sourced from PubChem (CID 156704328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).