2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide

C23H31N3O3S — CID 154505841

IUPAC2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide
SMILESCC1C[C@@H](O)[C@H](CNc2ccc3c(c2)CCC3)[C@H]1CC[C@@H](O)c1nc(C(N)=O)cs1
InChIInChI=1S/C23H31N3O3S/c1-13-9-21(28)18(11-25-16-6-5-14-3-2-4-15(14)10-16)17(13)7-8-20(27)23-26-19(12-30-23)22(24)29/h5-6,10,12-13,17-18,20-21,25,27-28H,2-4,7-9,11H2,1H3,(H2,24,29)/t13?,17-,18+,20+,21+/m0/s1
InChIKeyPLECFEBRERLWIC-KVUHTTHBSA-N
MW429.59 g/mol
LogP3.29
Rot. Bonds8

About 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide

2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide (PubChem CID 154505841) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide
PubChem CID154505841
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide
SMILESCC1C[C@@H](O)[C@H](CNc2ccc3c(c2)CCC3)[C@H]1CC[C@@H](O)c1nc(C(N)=O)cs1
InChIInChI=1S/C23H31N3O3S/c1-13-9-21(28)18(11-25-16-6-5-14-3-2-4-15(14)10-16)17(13)7-8-20(27)23-26-19(12-30-23)22(24)29/h5-6,10,12-13,17-18,20-21,25,27-28H,2-4,7-9,11H2,1H3,(H2,24,29)/t13?,17-,18+,20+,21+/m0/s1
InChIKeyPLECFEBRERLWIC-KVUHTTHBSA-N
XLogP3.29
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide (CID 154505841) is 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide is CC1C[C@@H](O)[C@H](CNc2ccc3c(c2)CCC3)[C@H]1CC[C@@H](O)c1nc(C(N)=O)cs1.
What is the InChIKey of 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PLECFEBRERLWIC-KVUHTTHBSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-13-9-21(28)18(11-25-16-6-5-14-3-2-4-15(14)10-16)17(13)7-8-20(27)23-26-19(12-30-23)22(24)29/h5-6,10,12-13,17-18,20-21,25,27-28H,2-4,7-9,11H2,1H3,(H2,24,29)/t13?,17-,18+,20+,21+/m0/s1.
What are the key properties of 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide?
2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-[(1S,2S,3R)-2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3-hydroxy-5-methylcyclopentyl]-1-hydroxypropyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154505841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).