(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine

C17H29N3OS — CID 99851106

IUPAC(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
SMILESC[C@H](NC[C@@H](C)N1CCOC[C@@H]1C)c1nc2c(s1)CCCC2
InChIInChI=1S/C17H29N3OS/c1-12(20-8-9-21-11-13(20)2)10-18-14(3)17-19-15-6-4-5-7-16(15)22-17/h12-14,18H,4-11H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyRNMBBPDRBKNKPS-RDBSUJKOSA-N
MW323.51 g/mol
LogP2.78
Rot. Bonds5

About (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine

(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine (PubChem CID 99851106) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
PubChem CID99851106
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
SMILESC[C@H](NC[C@@H](C)N1CCOC[C@@H]1C)c1nc2c(s1)CCCC2
InChIInChI=1S/C17H29N3OS/c1-12(20-8-9-21-11-13(20)2)10-18-14(3)17-19-15-6-4-5-7-16(15)22-17/h12-14,18H,4-11H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyRNMBBPDRBKNKPS-RDBSUJKOSA-N
XLogP2.78
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

(2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol
CID 103906390
(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]propan-1-amine
CID 99849127
1-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110017270
6-N-methyl-2-N,4-N-bis[2-(3-methylmorpholin-4-yl)propyl]-1,3,5-triazine-2,4,6-triamine
CID 167924985
(2S)-N-(dicyclopropylmethyl)-2-[(3R)-3-methylmorpholin-4-yl]propan-1-amine
CID 97322384
[3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethylamino]methyl]oxetan-3-yl]methanol
CID 110017310
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 75445047
1-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 5152860
(2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine
CID 97322387
N-[(2S)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 129392890
(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine
CID 97322388
(2R)-2-[(3R)-3-methylmorpholin-4-yl]propan-1-amine
CID 124710087

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine?
The IUPAC name of (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine (CID 99851106) is (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine?
The canonical SMILES for (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine is C[C@H](NC[C@@H](C)N1CCOC[C@@H]1C)c1nc2c(s1)CCCC2.
What is the InChIKey of (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine?
The InChIKey is RNMBBPDRBKNKPS-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-12(20-8-9-21-11-13(20)2)10-18-14(3)17-19-15-6-4-5-7-16(15)22-17/h12-14,18H,4-11H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine?
(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine has a molecular weight of 323.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 99851106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).