(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine

C13H18N4O3S2 — CID 125004035

IUPAC(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine
SMILESCc1nc(CN2CCOC[C@@H]2c2[nH]ncc2S(C)(=O)=O)cs1
InChIInChI=1S/C13H18N4O3S2/c1-9-15-10(8-21-9)6-17-3-4-20-7-11(17)13-12(5-14-16-13)22(2,18)19/h5,8,11H,3-4,6-7H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeySVQYNBTVPPVIJC-LLVKDONJSA-N
MW342.45 g/mol
LogP1.15
Rot. Bonds4

About (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine

(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine (PubChem CID 125004035) has the molecular formula C13H18N4O3S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine.

Molecular Properties

Compound Name(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine
PubChem CID125004035
Molecular FormulaC13H18N4O3S2
Molecular Weight342.45 g/mol
Exact Mass342.08
IUPAC Name(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine
SMILESCc1nc(CN2CCOC[C@@H]2c2[nH]ncc2S(C)(=O)=O)cs1
InChIInChI=1S/C13H18N4O3S2/c1-9-15-10(8-21-9)6-17-3-4-20-7-11(17)13-12(5-14-16-13)22(2,18)19/h5,8,11H,3-4,6-7H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKeySVQYNBTVPPVIJC-LLVKDONJSA-N
XLogP1.15
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)morpholin-4-yl]acetic acid
CID 124960824
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)morpholine
CID 110132594
1-[[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]cyclohexan-1-ol
CID 124990900
(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-(2-phenylethyl)morpholine
CID 125007028
[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)morpholin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 124968176
[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)morpholin-4-yl]-pyridin-4-ylmethanone
CID 124988616
[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)morpholin-4-yl]-pyrimidin-5-ylmethanone
CID 124999388
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)morpholin-4-yl]methanone
CID 124955011
(1-methylpyrazol-4-yl)-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)morpholin-4-yl]methanone
CID 110132598
2-methyl-4-[[4-[[(3S)-oxolan-3-yl]methylsulfonyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 95317374
2-[[(2S)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrazine
CID 125023711
1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 124983270

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine?
The IUPAC name of (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine (CID 125004035) is (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine.
What is the SMILES notation for (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine?
The canonical SMILES for (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine is Cc1nc(CN2CCOC[C@@H]2c2[nH]ncc2S(C)(=O)=O)cs1.
What is the InChIKey of (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine?
The InChIKey is SVQYNBTVPPVIJC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N4O3S2/c1-9-15-10(8-21-9)6-17-3-4-20-7-11(17)13-12(5-14-16-13)22(2,18)19/h5,8,11H,3-4,6-7H2,1-2H3,(H,14,16)/t11-/m1/s1.
What are the key properties of (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine?
(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine has a molecular weight of 342.45 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine is sourced from PubChem (CID 125004035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).