2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone

C28H33N5O6S — CID 168985949

IUPAC2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone
SMILESO=C1OC2(OC1=O)C(=O)N(CC1CCCCC1CN1CCN(c3nsc4ccccc34)CC1)C(=O)N1CCCC12
InChIInChI=1S/C28H33N5O6S/c34-24-25(35)39-28(38-24)22-10-5-11-32(22)27(37)33(26(28)36)17-19-7-2-1-6-18(19)16-30-12-14-31(15-13-30)23-20-8-3-4-9-21(20)40-29-23/h3-4,8-9,18-19,22H,1-2,5-7,10-17H2
InChIKeyNNUUGEFTULNFOZ-UHFFFAOYSA-N
MW567.67 g/mol
LogP2.45
Rot. Bonds5

About 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone

2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone (PubChem CID 168985949) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone.

Molecular Properties

Compound Name2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone
PubChem CID168985949
Molecular FormulaC28H33N5O6S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Name2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone
SMILESO=C1OC2(OC1=O)C(=O)N(CC1CCCCC1CN1CCN(c3nsc4ccccc34)CC1)C(=O)N1CCCC12
InChIInChI=1S/C28H33N5O6S/c34-24-25(35)39-28(38-24)22-10-5-11-32(22)27(37)33(26(28)36)17-19-7-2-1-6-18(19)16-30-12-14-31(15-13-30)23-20-8-3-4-9-21(20)40-29-23/h3-4,8-9,18-19,22H,1-2,5-7,10-17H2
InChIKeyNNUUGEFTULNFOZ-UHFFFAOYSA-N
XLogP2.45
TPSA112.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone?
The IUPAC name of 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone (CID 168985949) is 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone.
What is the SMILES notation for 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone?
The canonical SMILES for 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone is O=C1OC2(OC1=O)C(=O)N(CC1CCCCC1CN1CCN(c3nsc4ccccc34)CC1)C(=O)N1CCCC12.
What is the InChIKey of 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone?
The InChIKey is NNUUGEFTULNFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c34-24-25(35)39-28(38-24)22-10-5-11-32(22)27(37)33(26(28)36)17-19-7-2-1-6-18(19)16-30-12-14-31(15-13-30)23-20-8-3-4-9-21(20)40-29-23/h3-4,8-9,18-19,22H,1-2,5-7,10-17H2.
What are the key properties of 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone?
2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone has a molecular weight of 567.67 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]spiro[1,3-dioxolane-2,4'-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine]-1',3',4,5-tetrone is sourced from PubChem (CID 168985949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).