[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate

C24H34ClN3O4S — CID 67587382

IUPAC[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@H]2c3cc(Cl)ccc3S(=O)(=O)N12)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C24H34ClN3O4S/c25-18-8-9-23-21(16-18)22-7-5-6-20(28(22)33(23,30)31)17-32-24(29)27-14-10-19(11-15-27)26-12-3-1-2-4-13-26/h8-9,16,19-20,22H,1-7,10-15,17H2/t20-,22+/m1/s1
InChIKeyVENDHEZXWRQPRI-IRLDBZIGSA-N
MW496.07 g/mol
LogP4.41
Rot. Bonds3

About [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate

[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate (PubChem CID 67587382) has the molecular formula C24H34ClN3O4S and a molecular weight of 496.07 g/mol. Its IUPAC name is [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate
PubChem CID67587382
Molecular FormulaC24H34ClN3O4S
Molecular Weight496.07 g/mol
Exact Mass495.20
IUPAC Name[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@H]2c3cc(Cl)ccc3S(=O)(=O)N12)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C24H34ClN3O4S/c25-18-8-9-23-21(16-18)22-7-5-6-20(28(22)33(23,30)31)17-32-24(29)27-14-10-19(11-15-27)26-12-3-1-2-4-13-26/h8-9,16,19-20,22H,1-7,10-15,17H2/t20-,22+/m1/s1
InChIKeyVENDHEZXWRQPRI-IRLDBZIGSA-N
XLogP4.41
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.07
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 67587922
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 58850166
[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 163912900
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
2-hydroxyethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 79349412
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
ethyl 4-[4-(5-chloro-2-oxo-3H-indol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 56642746
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-(piperidin-1-ylamino)piperidine-1-carboxylate
CID 163768021

Frequently Asked Questions

What is the IUPAC name of [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate?
The IUPAC name of [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate (CID 67587382) is [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate is O=C(OC[C@H]1CCC[C@H]2c3cc(Cl)ccc3S(=O)(=O)N12)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate?
The InChIKey is VENDHEZXWRQPRI-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H34ClN3O4S/c25-18-8-9-23-21(16-18)22-7-5-6-20(28(22)33(23,30)31)17-32-24(29)27-14-10-19(11-15-27)26-12-3-1-2-4-13-26/h8-9,16,19-20,22H,1-7,10-15,17H2/t20-,22+/m1/s1.
What are the key properties of [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate?
[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate has a molecular weight of 496.07 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67587382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).