(3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H19N3O5S2 — CID 41294057

IUPAC(3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCn1c(SCC(=O)NC(=O)[C@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H19N3O5S2/c1-24-20(27)17-11-5-4-8-15(11)31-19(17)23-21(24)30-10-16(25)22-18(26)14-9-28-12-6-2-3-7-13(12)29-14/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,22,25,26)/t14-/m1/s1
InChIKeyVVUPECNVAYBKDN-CQSZACIVSA-N
MW457.53 g/mol
LogP2.06
Rot. Bonds4

About (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41294057) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41294057
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Name(3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCn1c(SCC(=O)NC(=O)[C@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H19N3O5S2/c1-24-20(27)17-11-5-4-8-15(11)31-19(17)23-21(24)30-10-16(25)22-18(26)14-9-28-12-6-2-3-7-13(12)29-14/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,22,25,26)/t14-/m1/s1
InChIKeyVVUPECNVAYBKDN-CQSZACIVSA-N
XLogP2.06
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-carbamoyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491367
N-(2-bromophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949501
N'-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 3325043
N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739041
N-(2,6-diethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949413
N-[(2-chlorophenyl)methyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491500
N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-phenylacetamide
CID 2491475
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2491339
N-(4-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1176461
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4029365
N-(3-methylbutan-2-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811785

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41294057) is (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cn1c(SCC(=O)NC(=O)[C@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VVUPECNVAYBKDN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-24-20(27)17-11-5-4-8-15(11)31-19(17)23-21(24)30-10-16(25)22-18(26)14-9-28-12-6-2-3-7-13(12)29-14/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,22,25,26)/t14-/m1/s1.
What are the key properties of (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41294057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).