[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

C17H27N3O3S — CID 70754043

IUPAC[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2CCOCC(O)(CN3CCCC3)C2)cs1
InChIInChI=1S/C17H27N3O3S/c1-2-5-15-18-14(10-24-15)16(21)20-8-9-23-13-17(22,12-20)11-19-6-3-4-7-19/h10,22H,2-9,11-13H2,1H3
InChIKeyKQHVPFSEYXOBCH-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.39
Rot. Bonds5

About [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 70754043) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID70754043
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2CCOCC(O)(CN3CCCC3)C2)cs1
InChIInChI=1S/C17H27N3O3S/c1-2-5-15-18-14(10-24-15)16(21)20-8-9-23-13-17(22,12-20)11-19-6-3-4-7-19/h10,22H,2-9,11-13H2,1H3
InChIKeyKQHVPFSEYXOBCH-UHFFFAOYSA-N
XLogP1.39
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-(2-hydroxyethoxymethyl)-1,3-thiazole-4-carboxamide
CID 46944152
((3R*,4R*)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 72914753
(3R*,4R*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-3,4-dimethyl-3-pyrrolidinol
CID 72886932
1-({2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-methyl-1,4-diazepan-6-ol
CID 74237340
(2-cyclopropyl-1,3-thiazol-4-yl)-[(6S)-6-methyl-1,4-oxazepan-4-yl]methanone
CID 164638418
3-Methyl-7-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56886086
3-[(Dimethylamino)methyl]-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinol
CID 56894144
10-(2-Methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecane-3-carboxylic acid
CID 67292513
N-[(3-hydroxyoxetan-3-yl)methyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121303188
N-[(3-hydroxyoxetan-3-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 121303190
(6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 26139042
(6R)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 26139043

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (CID 70754043) is [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is CCCc1nc(C(=O)N2CCOCC(O)(CN3CCCC3)C2)cs1.
What is the InChIKey of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is KQHVPFSEYXOBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-2-5-15-18-14(10-24-15)16(21)20-8-9-23-13-17(22,12-20)11-19-6-3-4-7-19/h10,22H,2-9,11-13H2,1H3.
What are the key properties of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 353.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 70754043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).