3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea

C23H35N5OS — CID 134154208

IUPAC3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C23H35N5OS/c1-3-26(2)23(29)24-19-10-8-18(9-11-19)12-13-27-14-16-28(17-15-27)22-20-6-4-5-7-21(20)30-25-22/h4-7,18-19H,3,8-17H2,1-2H3,(H,24,29)
InChIKeyRCTPWYPPQMZWPM-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.03
Rot. Bonds6

About 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea

3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea (PubChem CID 134154208) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea
PubChem CID134154208
Molecular FormulaC23H35N5OS
Molecular Weight429.63 g/mol
Exact Mass429.26
IUPAC Name3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C23H35N5OS/c1-3-26(2)23(29)24-19-10-8-18(9-11-19)12-13-27-14-16-28(17-15-27)22-20-6-4-5-7-21(20)30-25-22/h4-7,18-19H,3,8-17H2,1-2H3,(H,24,29)
InChIKeyRCTPWYPPQMZWPM-UHFFFAOYSA-N
XLogP4.03
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea with MolForge

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Related Compounds

3-(1-Piperazinyl)-1,2-benzisothiazole
CID 2772144
3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride
CID 11521711
N-{6-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-indan-1-yl}-acetamide
CID 11384634
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944565
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 72699528
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 72699690
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 72699692
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 72700473
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 72700475
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
CID 72700476
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
CID 72700557
ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 86341962

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea (CID 134154208) is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea is CCN(C)C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea?
The InChIKey is RCTPWYPPQMZWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-3-26(2)23(29)24-19-10-8-18(9-11-19)12-13-27-14-16-28(17-15-27)22-20-6-4-5-7-21(20)30-25-22/h4-7,18-19H,3,8-17H2,1-2H3,(H,24,29).
What are the key properties of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea?
3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea has a molecular weight of 429.63 g/mol, XLogP of 4.03, 6 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]cyclohexyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 134154208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).