[4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone

C32H48N4O2S — CID 146199079

IUPAC[4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(C4CCC5(C6CCCCCCCC6)NCSC5C4)cc3)CC2)CCC1
InChIInChI=1S/C32H48N4O2S/c33-31(15-7-16-31)30(38)36-20-18-35(19-21-36)29(37)25-12-10-24(11-13-25)26-14-17-32(28(22-26)39-23-34-32)27-8-5-3-1-2-4-6-9-27/h10-13,26-28,34H,1-9,14-23,33H2
InChIKeyMPGWDZMROSKOIJ-UHFFFAOYSA-N
MW552.83 g/mol
LogP5.27
Rot. Bonds4

About [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone

[4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone (PubChem CID 146199079) has the molecular formula C32H48N4O2S and a molecular weight of 552.83 g/mol. Its IUPAC name is [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone
PubChem CID146199079
Molecular FormulaC32H48N4O2S
Molecular Weight552.83 g/mol
Exact Mass552.35
IUPAC Name[4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(C4CCC5(C6CCCCCCCC6)NCSC5C4)cc3)CC2)CCC1
InChIInChI=1S/C32H48N4O2S/c33-31(15-7-16-31)30(38)36-20-18-35(19-21-36)29(37)25-12-10-24(11-13-25)26-14-17-32(28(22-26)39-23-34-32)27-8-5-3-1-2-4-6-9-27/h10-13,26-28,34H,1-9,14-23,33H2
InChIKeyMPGWDZMROSKOIJ-UHFFFAOYSA-N
XLogP5.27
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146199134
[4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146244622
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 119309536
1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
CID 110761379
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[4-(3-cyclononyl-1,3-dimethyl-2H-indazol-5-yl)phenyl]methanone
CID 139379691
[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119302744
(4-aminopiperidin-1-yl)-(4-cyclohexylphenyl)methanone;hydrochloride
CID 119372876
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-(4-spiro[6,7-dihydro-5H-imidazo[1,2-b]pyridazine-8,1'-cycloundecane]-6-ylphenyl)methanone
CID 139379714
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
CID 118639917
(1-aminocyclopentyl)-(4-phenylpiperidin-1-yl)methanone;hydrochloride
CID 119278406

Frequently Asked Questions

What is the IUPAC name of [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone (CID 146199079) is [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone is NC1(C(=O)N2CCN(C(=O)c3ccc(C4CCC5(C6CCCCCCCC6)NCSC5C4)cc3)CC2)CCC1.
What is the InChIKey of [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is MPGWDZMROSKOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O2S/c33-31(15-7-16-31)30(38)36-20-18-35(19-21-36)29(37)25-12-10-24(11-13-25)26-14-17-32(28(22-26)39-23-34-32)27-8-5-3-1-2-4-6-9-27/h10-13,26-28,34H,1-9,14-23,33H2.
What are the key properties of [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone?
[4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 552.83 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 146199079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).