(2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine

C17H27N5OS — CID 95287854

IUPAC(2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
SMILESCc1cnn([C@@H](C)[C@@H](C)NCc2sc(N3CCOCC3)nc2C)c1
InChIInChI=1S/C17H27N5OS/c1-12-9-19-22(11-12)15(4)13(2)18-10-16-14(3)20-17(24-16)21-5-7-23-8-6-21/h9,11,13,15,18H,5-8,10H2,1-4H3/t13-,15+/m1/s1
InChIKeyUHXFDBCXUNYPNP-HIFRSBDPSA-N
MW349.50 g/mol
LogP2.53
Rot. Bonds6

About (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine

(2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (PubChem CID 95287854) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
PubChem CID95287854
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name(2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
SMILESCc1cnn([C@@H](C)[C@@H](C)NCc2sc(N3CCOCC3)nc2C)c1
InChIInChI=1S/C17H27N5OS/c1-12-9-19-22(11-12)15(4)13(2)18-10-16-14(3)20-17(24-16)21-5-7-23-8-6-21/h9,11,13,15,18H,5-8,10H2,1-4H3/t13-,15+/m1/s1
InChIKeyUHXFDBCXUNYPNP-HIFRSBDPSA-N
XLogP2.53
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
The IUPAC name of (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (CID 95287854) is (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine.
What is the SMILES notation for (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
The canonical SMILES for (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine is Cc1cnn([C@@H](C)[C@@H](C)NCc2sc(N3CCOCC3)nc2C)c1.
What is the InChIKey of (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
The InChIKey is UHXFDBCXUNYPNP-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-12-9-19-22(11-12)15(4)13(2)18-10-16-14(3)20-17(24-16)21-5-7-23-8-6-21/h9,11,13,15,18H,5-8,10H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine?
(2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine has a molecular weight of 349.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine is sourced from PubChem (CID 95287854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).