(2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

C25H30FN5O4S — CID 58678689

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3c(F)cccc23)cs1)C1CCOCC1
InChIInChI=1S/C25H30FN5O4S/c1-14(27-2)23(32)29-20(15-8-11-34-12-9-15)25(33)31-10-4-7-19(31)24-28-18(13-36-24)21-16-5-3-6-17(26)22(16)35-30-21/h3,5-6,13-15,19-20,27H,4,7-12H2,1-2H3,(H,29,32)/t14-,19-,20-/m0/s1
InChIKeyXIPBZNBBUZNJHP-GKCIPKSASA-N
MW515.61 g/mol
LogP3.27
Rot. Bonds7

About (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 58678689) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID58678689
Molecular FormulaC25H30FN5O4S
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3c(F)cccc23)cs1)C1CCOCC1
InChIInChI=1S/C25H30FN5O4S/c1-14(27-2)23(32)29-20(15-8-11-34-12-9-15)25(33)31-10-4-7-19(31)24-28-18(13-36-24)21-16-5-3-6-17(26)22(16)35-30-21/h3,5-6,13-15,19-20,27H,4,7-12H2,1-2H3,(H,29,32)/t14-,19-,20-/m0/s1
InChIKeyXIPBZNBBUZNJHP-GKCIPKSASA-N
XLogP3.27
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (CID 58678689) is (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3c(F)cccc23)cs1)C1CCOCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is XIPBZNBBUZNJHP-GKCIPKSASA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-14(27-2)23(32)29-20(15-8-11-34-12-9-15)25(33)31-10-4-7-19(31)24-28-18(13-36-24)21-16-5-3-6-17(26)22(16)35-30-21/h3,5-6,13-15,19-20,27H,4,7-12H2,1-2H3,(H,29,32)/t14-,19-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 515.61 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 58678689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).