N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide

C22H27N3O3S — CID 171914335

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCO1)c1nc(C(=O)Nc2ccc3c(c2)CCC3)cs1
InChIInChI=1S/C22H27N3O3S/c1-13(2)19(25-21(27)18-7-4-10-28-18)22-24-17(12-29-22)20(26)23-16-9-8-14-5-3-6-15(14)11-16/h8-9,11-13,18-19H,3-7,10H2,1-2H3,(H,23,26)(H,25,27)/t18-,19-/m0/s1
InChIKeyHIFBJJJLSNJLBY-OALUTQOASA-N
MW413.54 g/mol
LogP3.88
Rot. Bonds6

About N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 171914335) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide
PubChem CID171914335
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCO1)c1nc(C(=O)Nc2ccc3c(c2)CCC3)cs1
InChIInChI=1S/C22H27N3O3S/c1-13(2)19(25-21(27)18-7-4-10-28-18)22-24-17(12-29-22)20(26)23-16-9-8-14-5-3-6-15(14)11-16/h8-9,11-13,18-19H,3-7,10H2,1-2H3,(H,23,26)(H,25,27)/t18-,19-/m0/s1
InChIKeyHIFBJJJLSNJLBY-OALUTQOASA-N
XLogP3.88
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide (CID 171914335) is N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCO1)c1nc(C(=O)Nc2ccc3c(c2)CCC3)cs1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HIFBJJJLSNJLBY-OALUTQOASA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-13(2)19(25-21(27)18-7-4-10-28-18)22-24-17(12-29-22)20(26)23-16-9-8-14-5-3-6-15(14)11-16/h8-9,11-13,18-19H,3-7,10H2,1-2H3,(H,23,26)(H,25,27)/t18-,19-/m0/s1.
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[(1S)-2-methyl-1-[[(2S)-oxolane-2-carbonyl]amino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171914335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).