[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone

C21H29ClN4O3S2 — CID 139532873

IUPAC[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C1CCN(C(=O)N2CCS(=S=O)CC2)CC1)[C@H](O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C21H29ClN4O3S2/c1-21(2,19(27)17-12-16(22)11-14-13-23-24-18(14)17)15-3-5-25(6-4-15)20(28)26-7-9-31(30-29)10-8-26/h11-13,15,19,27H,3-10H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyHEFBSGRJWQOYCY-LJQANCHMSA-N
MW485.08 g/mol
LogP3.17
Rot. Bonds3

About [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone

[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone (PubChem CID 139532873) has the molecular formula C21H29ClN4O3S2 and a molecular weight of 485.08 g/mol. Its IUPAC name is [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone
PubChem CID139532873
Molecular FormulaC21H29ClN4O3S2
Molecular Weight485.08 g/mol
Exact Mass484.14
IUPAC Name[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C1CCN(C(=O)N2CCS(=S=O)CC2)CC1)[C@H](O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C21H29ClN4O3S2/c1-21(2,19(27)17-12-16(22)11-14-13-23-24-18(14)17)15-3-5-25(6-4-15)20(28)26-7-9-31(30-29)10-8-26/h11-13,15,19,27H,3-10H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyHEFBSGRJWQOYCY-LJQANCHMSA-N
XLogP3.17
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.08
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1R)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]ethanone
CID 134373446
1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 134373837
2-amino-1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 139528534
1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 134373971
1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone
CID 139532855
4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(cyanomethyl)piperidine-1-carboxamide
CID 142311847
4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)ethyl]piperidine-1-carboxamide
CID 158573725
4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(1-cyanocyclopropyl)piperidine-1-carboxamide
CID 134374103
4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(3-chloro-4-methylphenyl)piperidine-1-carboxamide
CID 134373675
4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 134410293
4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide
CID 134373530
4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 134373824

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone (CID 139532873) is [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone is CC(C)(C1CCN(C(=O)N2CCS(=S=O)CC2)CC1)[C@H](O)c1cc(Cl)cc2cn[nH]c12.
What is the InChIKey of [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone?
The InChIKey is HEFBSGRJWQOYCY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29ClN4O3S2/c1-21(2,19(27)17-12-16(22)11-14-13-23-24-18(14)17)15-3-5-25(6-4-15)20(28)26-7-9-31(30-29)10-8-26/h11-13,15,19,27H,3-10H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone?
[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone has a molecular weight of 485.08 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-(1-sulfinyl-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 139532873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).