(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C22H26N6O3S3 — CID 154653688

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4s3)C2)nc1
InChIInChI=1S/C22H26N6O3S3/c1-32-17-12-23-21(24-13-17)25-15-3-4-16(11-15)26-22-27-18-5-2-14(10-19(18)33-22)20(29)28-6-8-34(30,31)9-7-28/h2,5,10,12-13,15-16H,3-4,6-9,11H2,1H3,(H,26,27)(H,23,24,25)/t15-,16-/m0/s1
InChIKeyKJJUEOBTZXTAQD-HOTGVXAUSA-N
MW518.69 g/mol
LogP3.12
Rot. Bonds6

About (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653688) has the molecular formula C22H26N6O3S3 and a molecular weight of 518.69 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653688
Molecular FormulaC22H26N6O3S3
Molecular Weight518.69 g/mol
Exact Mass518.12
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4s3)C2)nc1
InChIInChI=1S/C22H26N6O3S3/c1-32-17-12-23-21(24-13-17)25-15-3-4-16(11-15)26-22-27-18-5-2-14(10-19(18)33-22)20(29)28-6-8-34(30,31)9-7-28/h2,5,10,12-13,15-16H,3-4,6-9,11H2,1H3,(H,26,27)(H,23,24,25)/t15-,16-/m0/s1
InChIKeyKJJUEOBTZXTAQD-HOTGVXAUSA-N
XLogP3.12
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Related Compounds

N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
CID 154653801
4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 154653537
8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen
CID 154653518
[2-(dihydroxymethyl)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 155005881
(2-amino-1,3-benzothiazol-6-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 65349242
1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]pyrrolidine-3-carbonitrile
CID 154653561
N,N-bis[(4-methoxyphenyl)methyl]-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-sulfonamide
CID 154604204
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
(8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 155005877
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
(E)-3-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766141

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653688) is (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4s3)C2)nc1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is KJJUEOBTZXTAQD-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N6O3S3/c1-32-17-12-23-21(24-13-17)25-15-3-4-16(11-15)26-22-27-18-5-2-14(10-19(18)33-22)20(29)28-6-8-34(30,31)9-7-28/h2,5,10,12-13,15-16H,3-4,6-9,11H2,1H3,(H,26,27)(H,23,24,25)/t15-,16-/m0/s1.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 518.69 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).