3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea

C23H32N6OS — CID 156704261

IUPAC3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)[C@H](C#N)C2)CC1
InChIInChI=1S/C23H32N6OS/c1-27(2)23(30)25-18-9-7-17(8-10-18)11-12-28-13-14-29(19(15-24)16-28)22-20-5-3-4-6-21(20)31-26-22/h3-6,17-19H,7-14,16H2,1-2H3,(H,25,30)/t17?,18?,19-/m1/s1
InChIKeyNWFVYIPUSZYDST-CTWPCTMYSA-N
MW440.62 g/mol
LogP3.53
Rot. Bonds5

About 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea

3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 156704261) has the molecular formula C23H32N6OS and a molecular weight of 440.62 g/mol. Its IUPAC name is 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID156704261
Molecular FormulaC23H32N6OS
Molecular Weight440.62 g/mol
Exact Mass440.24
IUPAC Name3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)[C@H](C#N)C2)CC1
InChIInChI=1S/C23H32N6OS/c1-27(2)23(30)25-18-9-7-17(8-10-18)11-12-28-13-14-29(19(15-24)16-28)22-20-5-3-4-6-21(20)31-26-22/h3-6,17-19H,7-14,16H2,1-2H3,(H,25,30)/t17?,18?,19-/m1/s1
InChIKeyNWFVYIPUSZYDST-CTWPCTMYSA-N
XLogP3.53
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea with MolForge

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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
3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea
CID 156704328
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide
CID 72699780
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide
CID 156704392
1,1-dimethyl-3-[4-[2-[(7R)-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl]ethyl]cyclohexyl]urea
CID 172991630
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 86298732
3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704364
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
1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one
CID 147755578
2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone
CID 158439298

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea (CID 156704261) is 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)[C@H](C#N)C2)CC1.
What is the InChIKey of 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is NWFVYIPUSZYDST-CTWPCTMYSA-N. The full InChI is InChI=1S/C23H32N6OS/c1-27(2)23(30)25-18-9-7-17(8-10-18)11-12-28-13-14-29(19(15-24)16-28)22-20-5-3-4-6-21(20)31-26-22/h3-6,17-19H,7-14,16H2,1-2H3,(H,25,30)/t17?,18?,19-/m1/s1.
What are the key properties of 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 440.62 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 156704261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).