(2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide

C18H25FN4O5S2 — CID 25073688

IUPAC(2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)N1CCN(S(=O)(=O)C2CC2)CC1=O
InChIInChI=1S/C18H25FN4O5S2/c19-15-10-20-18(29-15)21-17(25)14(9-12-3-7-28-8-4-12)23-6-5-22(11-16(23)24)30(26,27)13-1-2-13/h10,12-14H,1-9,11H2,(H,20,21,25)/t14-/m0/s1
InChIKeySMOXGGRCZDPIPA-AWEZNQCLSA-N
MW460.55 g/mol
LogP1.04
Rot. Bonds7

About (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide

(2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (PubChem CID 25073688) has the molecular formula C18H25FN4O5S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
PubChem CID25073688
Molecular FormulaC18H25FN4O5S2
Molecular Weight460.55 g/mol
Exact Mass460.13
IUPAC Name(2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)N1CCN(S(=O)(=O)C2CC2)CC1=O
InChIInChI=1S/C18H25FN4O5S2/c19-15-10-20-18(29-15)21-17(25)14(9-12-3-7-28-8-4-12)23-6-5-22(11-16(23)24)30(26,27)13-1-2-13/h10,12-14H,1-9,11H2,(H,20,21,25)/t14-/m0/s1
InChIKeySMOXGGRCZDPIPA-AWEZNQCLSA-N
XLogP1.04
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The IUPAC name of (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (CID 25073688) is (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)N1CCN(S(=O)(=O)C2CC2)CC1=O.
What is the InChIKey of (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The InChIKey is SMOXGGRCZDPIPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25FN4O5S2/c19-15-10-20-18(29-15)21-17(25)14(9-12-3-7-28-8-4-12)23-6-5-22(11-16(23)24)30(26,27)13-1-2-13/h10,12-14H,1-9,11H2,(H,20,21,25)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
(2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide has a molecular weight of 460.55 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyclopropylsulfonyl-2-oxopiperazin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 25073688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).