[2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone

C24H25N3O3S — CID 71292796

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
SMILESNCC1CCCN1C(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C24H25N3O3S/c25-14-18-7-4-12-27(18)23(28)22-15-26-24(31-22)29-19-9-11-21-17(13-19)8-10-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,9,11,13,15,18,20H,4,7-8,10,12,14,25H2/t18?,20-/m0/s1
InChIKeyFNTIYKAGUDDWSP-IJHRGXPZSA-N
MW435.55 g/mol
LogP4.57
Rot. Bonds5

About [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone (PubChem CID 71292796) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
PubChem CID71292796
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
SMILESNCC1CCCN1C(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIInChI=1S/C24H25N3O3S/c25-14-18-7-4-12-27(18)23(28)22-15-26-24(31-22)29-19-9-11-21-17(13-19)8-10-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,9,11,13,15,18,20H,4,7-8,10,12,14,25H2/t18?,20-/m0/s1
InChIKeyFNTIYKAGUDDWSP-IJHRGXPZSA-N
XLogP4.57
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-(2-hydroxyethyl)-2-((2-(o-tolyl)chroman-6-yl)oxy)thiazole-5-carboxamide
CID 71509622
methyl 1-(2-(((S)-2-phenylchroman-6-yl)oxy)thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71293049
2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
CID 71292723
[2-(2-Phenyl-chroman-6-yloxy)-thiazol-5-ylmethyl]amine
CID 71292725
N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]cyclobutanamine
CID 71292731
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]acetamide
CID 71292736
methyl (2S)-3,3-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]butanoate
CID 71292745
methyl 1-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylate
CID 71292748
(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 71292751
2,9-diazaspiro[4.5]decan-2-yl-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
CID 71292756
(2S)-2-amino-3-hydroxy-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propanamide
CID 71292758
ethyl (2S)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
CID 71292768

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone (CID 71292796) is [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone is NCC1CCCN1C(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
The InChIKey is FNTIYKAGUDDWSP-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H25N3O3S/c25-14-18-7-4-12-27(18)23(28)22-15-26-24(31-22)29-19-9-11-21-17(13-19)8-10-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,9,11,13,15,18,20H,4,7-8,10,12,14,25H2/t18?,20-/m0/s1.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone has a molecular weight of 435.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 71292796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).