2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide

C19H26N4O4S — CID 164879712

IUPAC2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1cc(CC(=O)Nc2ncc([C@@H]3CC[C@H](OC4OC4NC(C)C)C3)s2)on1
InChIInChI=1S/C19H26N4O4S/c1-10(2)21-17-18(26-17)25-13-5-4-12(7-13)15-9-20-19(28-15)22-16(24)8-14-6-11(3)23-27-14/h6,9-10,12-13,17-18,21H,4-5,7-8H2,1-3H3,(H,20,22,24)/t12-,13+,17?,18?/m1/s1
InChIKeyBNJYRIUAQGTNAY-AVCVVPASSA-N
MW406.51 g/mol
LogP2.95
Rot. Bonds8

About 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide

2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 164879712) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide
PubChem CID164879712
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1cc(CC(=O)Nc2ncc([C@@H]3CC[C@H](OC4OC4NC(C)C)C3)s2)on1
InChIInChI=1S/C19H26N4O4S/c1-10(2)21-17-18(26-17)25-13-5-4-12(7-13)15-9-20-19(28-15)22-16(24)8-14-6-11(3)23-27-14/h6,9-10,12-13,17-18,21H,4-5,7-8H2,1-3H3,(H,20,22,24)/t12-,13+,17?,18?/m1/s1
InChIKeyBNJYRIUAQGTNAY-AVCVVPASSA-N
XLogP2.95
TPSA101.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide (CID 164879712) is 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide is Cc1cc(CC(=O)Nc2ncc([C@@H]3CC[C@H](OC4OC4NC(C)C)C3)s2)on1.
What is the InChIKey of 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is BNJYRIUAQGTNAY-AVCVVPASSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-10(2)21-17-18(26-17)25-13-5-4-12(7-13)15-9-20-19(28-15)22-16(24)8-14-6-11(3)23-27-14/h6,9-10,12-13,17-18,21H,4-5,7-8H2,1-3H3,(H,20,22,24)/t12-,13+,17?,18?/m1/s1.
What are the key properties of 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide?
2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2-oxazol-5-yl)-N-[5-[(1R,3S)-3-[3-(propan-2-ylamino)oxiran-2-yl]oxycyclopentyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 164879712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).