[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone

C16H27N3O2S — CID 98787371

IUPAC[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCO[C@H](C)c1nc(C)c(C(=O)N2C[C@@H](C)[C@@H](N(C)C)C2)s1
InChIInChI=1S/C16H27N3O2S/c1-7-21-12(4)15-17-11(3)14(22-15)16(20)19-8-10(2)13(9-19)18(5)6/h10,12-13H,7-9H2,1-6H3/t10-,12-,13+/m1/s1
InChIKeyMDAFIGJSSZPMKS-RTXFEEFZSA-N
MW325.48 g/mol
LogP2.57
Rot. Bonds5

About [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone

[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 98787371) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID98787371
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCO[C@H](C)c1nc(C)c(C(=O)N2C[C@@H](C)[C@@H](N(C)C)C2)s1
InChIInChI=1S/C16H27N3O2S/c1-7-21-12(4)15-17-11(3)14(22-15)16(20)19-8-10(2)13(9-19)18(5)6/h10,12-13H,7-9H2,1-6H3/t10-,12-,13+/m1/s1
InChIKeyMDAFIGJSSZPMKS-RTXFEEFZSA-N
XLogP2.57
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 45819446
N-[2-(2,6-dimethylmorpholin-4-yl)propyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 45887866
N,N-bis(2-methoxyethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 53524272
(3-Methoxypiperidin-1-yl)-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanone
CID 75369392
4-(Cyclopropylmethyl)-3-isopropyl-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1,4-diazepan-5-one
CID 56911753
4-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
CID 70788812
5-[1-(2-Methoxyethyl)-decahydropyrido[3,4-E][1,4]oxazepine-8-carbonyl]-2,4-dimethyl-1,3-thiazole
CID 124041501
(3R*,4R*)-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-3,4-dimethyl-3-pyrrolidinol
CID 72838776
{(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol
CID 72897141
2-(methoxymethyl)-4-methyl-N-(3-methyl-2-oxobutyl)-1,3-thiazole-5-carboxamide
CID 86795680
2-methoxy-4-methyl-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
CID 95199915
N-[(4S)-4-methoxypyrrolidin-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 102553560

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone (CID 98787371) is [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone is CCO[C@H](C)c1nc(C)c(C(=O)N2C[C@@H](C)[C@@H](N(C)C)C2)s1.
What is the InChIKey of [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is MDAFIGJSSZPMKS-RTXFEEFZSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-7-21-12(4)15-17-11(3)14(22-15)16(20)19-8-10(2)13(9-19)18(5)6/h10,12-13H,7-9H2,1-6H3/t10-,12-,13+/m1/s1.
What are the key properties of [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone?
[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 325.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[2-[(1R)-1-ethoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 98787371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).