2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide

C18H20N4O2S — CID 24771987

IUPAC2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)sc1C(N)=O
InChIInChI=1S/C18H20N4O2S/c1-11-16(17(19)23)25-18(21-11)22-6-7-24-10-13(22)8-12-9-20-15-5-3-2-4-14(12)15/h2-5,9,13,20H,6-8,10H2,1H3,(H2,19,23)/t13-/m0/s1
InChIKeyAUHLOYCCRYLNLD-ZDUSSCGKSA-N
MW356.45 g/mol
LogP2.48
Rot. Bonds4

About 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 24771987) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID24771987
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)sc1C(N)=O
InChIInChI=1S/C18H20N4O2S/c1-11-16(17(19)23)25-18(21-11)22-6-7-24-10-13(22)8-12-9-20-15-5-3-2-4-14(12)15/h2-5,9,13,20H,6-8,10H2,1H3,(H2,19,23)/t13-/m0/s1
InChIKeyAUHLOYCCRYLNLD-ZDUSSCGKSA-N
XLogP2.48
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 24771987) is 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)sc1C(N)=O.
What is the InChIKey of 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is AUHLOYCCRYLNLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11-16(17(19)23)25-18(21-11)22-6-7-24-10-13(22)8-12-9-20-15-5-3-2-4-14(12)15/h2-5,9,13,20H,6-8,10H2,1H3,(H2,19,23)/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24771987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).