N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C20H27N3O4S — CID 4837921

IUPACN-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC(C)CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC(C)CO
InChIInChI=1S/C20H27N3O4S/c1-11(2)8-15(17(25)21-12(3)9-24)22-18(26)16-10-28-20-14-7-5-4-6-13(14)19(27)23(16)20/h4-7,11-12,15-16,20,24H,8-10H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyDHBHNJZDRQFLTM-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.28
Rot. Bonds7

About N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 4837921) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID4837921
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC(C)CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC(C)CO
InChIInChI=1S/C20H27N3O4S/c1-11(2)8-15(17(25)21-12(3)9-24)22-18(26)16-10-28-20-14-7-5-4-6-13(14)19(27)23(16)20/h4-7,11-12,15-16,20,24H,8-10H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyDHBHNJZDRQFLTM-UHFFFAOYSA-N
XLogP1.28
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 4837921) is N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC(C)CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC(C)CO.
What is the InChIKey of N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is DHBHNJZDRQFLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-11(2)8-15(17(25)21-12(3)9-24)22-18(26)16-10-28-20-14-7-5-4-6-13(14)19(27)23(16)20/h4-7,11-12,15-16,20,24H,8-10H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 4837921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).