(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one

C19H29N3O4S2 — CID 51947149

IUPAC(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)S(=O)(=O)Cc2csc(C3CCCCC3)n2)CC1
InChIInChI=1S/C19H29N3O4S2/c1-14(19(24)22-10-8-21(9-11-22)15(2)23)28(25,26)13-17-12-27-18(20-17)16-6-4-3-5-7-16/h12,14,16H,3-11,13H2,1-2H3/t14-/m0/s1
InChIKeyVXHRPZPTFVHHPE-AWEZNQCLSA-N
MW427.59 g/mol
LogP2.18
Rot. Bonds5

About (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one

(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one (PubChem CID 51947149) has the molecular formula C19H29N3O4S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one
PubChem CID51947149
Molecular FormulaC19H29N3O4S2
Molecular Weight427.59 g/mol
Exact Mass427.16
IUPAC Name(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)S(=O)(=O)Cc2csc(C3CCCCC3)n2)CC1
InChIInChI=1S/C19H29N3O4S2/c1-14(19(24)22-10-8-21(9-11-22)15(2)23)28(25,26)13-17-12-27-18(20-17)16-6-4-3-5-7-16/h12,14,16H,3-11,13H2,1-2H3/t14-/m0/s1
InChIKeyVXHRPZPTFVHHPE-AWEZNQCLSA-N
XLogP2.18
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one?
The IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one (CID 51947149) is (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one is CC(=O)N1CCN(C(=O)[C@H](C)S(=O)(=O)Cc2csc(C3CCCCC3)n2)CC1.
What is the InChIKey of (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one?
The InChIKey is VXHRPZPTFVHHPE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3O4S2/c1-14(19(24)22-10-8-21(9-11-22)15(2)23)28(25,26)13-17-12-27-18(20-17)16-6-4-3-5-7-16/h12,14,16H,3-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one?
(2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one has a molecular weight of 427.59 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetylpiperazin-1-yl)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]propan-1-one is sourced from PubChem (CID 51947149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).