(4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide

C19H25N5O2S — CID 97404021

IUPAC(4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide
SMILESCc1cccc(CN2CCS(=O)(=O)[C@@H]3CCN(c4ncccn4)CC[C@@H]32)n1
InChIInChI=1S/C19H25N5O2S/c1-15-4-2-5-16(22-15)14-24-12-13-27(25,26)18-7-11-23(10-6-17(18)24)19-20-8-3-9-21-19/h2-5,8-9,17-18H,6-7,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyRDRMDTUYKNYSTR-ZWKOTPCHSA-N
MW387.51 g/mol
LogP1.45
Rot. Bonds3

About (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide

(4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide (PubChem CID 97404021) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide.

Molecular Properties

Compound Name(4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide
PubChem CID97404021
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name(4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide
SMILESCc1cccc(CN2CCS(=O)(=O)[C@@H]3CCN(c4ncccn4)CC[C@@H]32)n1
InChIInChI=1S/C19H25N5O2S/c1-15-4-2-5-16(22-15)14-24-12-13-27(25,26)18-7-11-23(10-6-17(18)24)19-20-8-3-9-21-19/h2-5,8-9,17-18H,6-7,10-14H2,1H3/t17-,18+/m0/s1
InChIKeyRDRMDTUYKNYSTR-ZWKOTPCHSA-N
XLogP1.45
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide with MolForge

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Related Compounds

(3aS,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386512
1-[(4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155839680
1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
(4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155831182
(3aS,6aR)-N,N-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 125220159
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459159
8-[(6-methyl-2-pyridinyl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 97449503
2-[(6-methyl-2-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane
CID 97393864
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102785835
1-[(3aR,6aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-methoxypropan-1-one
CID 97386517
(3aR,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124797456
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825243

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide?
The IUPAC name of (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide (CID 97404021) is (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide.
What is the SMILES notation for (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide?
The canonical SMILES for (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide is Cc1cccc(CN2CCS(=O)(=O)[C@@H]3CCN(c4ncccn4)CC[C@@H]32)n1.
What is the InChIKey of (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide?
The InChIKey is RDRMDTUYKNYSTR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-15-4-2-5-16(22-15)14-24-12-13-27(25,26)18-7-11-23(10-6-17(18)24)19-20-8-3-9-21-19/h2-5,8-9,17-18H,6-7,10-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide?
(4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide has a molecular weight of 387.51 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide is sourced from PubChem (CID 97404021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).