tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate

C21H29N3O2S — CID 140576921

IUPACtert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate
SMILESCc1cccc2cc([C@H](C)NC(=O)OC(C)(C)C)c(N3CCSCC3)nc12
InChIInChI=1S/C21H29N3O2S/c1-14-7-6-8-16-13-17(15(2)22-20(25)26-21(3,4)5)19(23-18(14)16)24-9-11-27-12-10-24/h6-8,13,15H,9-12H2,1-5H3,(H,22,25)/t15-/m0/s1
InChIKeyKZTIUWKUTGBIDZ-HNNXBMFYSA-N
MW387.55 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate (PubChem CID 140576921) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate
PubChem CID140576921
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Nametert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate
SMILESCc1cccc2cc([C@H](C)NC(=O)OC(C)(C)C)c(N3CCSCC3)nc12
InChIInChI=1S/C21H29N3O2S/c1-14-7-6-8-16-13-17(15(2)22-20(25)26-21(3,4)5)19(23-18(14)16)24-9-11-27-12-10-24/h6-8,13,15H,9-12H2,1-5H3,(H,22,25)/t15-/m0/s1
InChIKeyKZTIUWKUTGBIDZ-HNNXBMFYSA-N
XLogP4.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate
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tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
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tert-butyl N-[(1S)-1-[8-chloro-2-(pyridin-2-ylmethylamino)quinolin-3-yl]ethyl]carbamate
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[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid
CID 66776722
1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid
CID 66776429
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate (CID 140576921) is tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate is Cc1cccc2cc([C@H](C)NC(=O)OC(C)(C)C)c(N3CCSCC3)nc12.
What is the InChIKey of tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate?
The InChIKey is KZTIUWKUTGBIDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-14-7-6-8-16-13-17(15(2)22-20(25)26-21(3,4)5)19(23-18(14)16)24-9-11-27-12-10-24/h6-8,13,15H,9-12H2,1-5H3,(H,22,25)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate has a molecular weight of 387.55 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(8-methyl-2-thiomorpholin-4-ylquinolin-3-yl)ethyl]carbamate is sourced from PubChem (CID 140576921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).