(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C18H29N3O2S — CID 97146396

IUPAC(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nc(C(C)C)sc1C(=O)N1CCCO[C@H](CN2CCCC2)C1
InChIInChI=1S/C18H29N3O2S/c1-13(2)17-19-14(3)16(24-17)18(22)21-9-6-10-23-15(12-21)11-20-7-4-5-8-20/h13,15H,4-12H2,1-3H3/t15-/m1/s1
InChIKeyTVPRZSJNLXBKGK-OAHLLOKOSA-N
MW351.52 g/mol
LogP2.90
Rot. Bonds4

About (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 97146396) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID97146396
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nc(C(C)C)sc1C(=O)N1CCCO[C@H](CN2CCCC2)C1
InChIInChI=1S/C18H29N3O2S/c1-13(2)17-19-14(3)16(24-17)18(22)21-9-6-10-23-15(12-21)11-20-7-4-5-8-20/h13,15H,4-12H2,1-3H3/t15-/m1/s1
InChIKeyTVPRZSJNLXBKGK-OAHLLOKOSA-N
XLogP2.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

[(2R)-2-(aminomethyl)morpholin-4-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 95223344
[2-(aminomethyl)morpholin-4-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 154891717
8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172664420
[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 95578533
1-[4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
CID 56812669
[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 72917432
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
(4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112905
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208761
[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 155510237
2-[(2S)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)morpholin-2-yl]acetic acid
CID 124515375
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 97146396) is (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1nc(C(C)C)sc1C(=O)N1CCCO[C@H](CN2CCCC2)C1.
What is the InChIKey of (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is TVPRZSJNLXBKGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-13(2)17-19-14(3)16(24-17)18(22)21-9-6-10-23-15(12-21)11-20-7-4-5-8-20/h13,15H,4-12H2,1-3H3/t15-/m1/s1.
What are the key properties of (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 351.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 97146396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).