3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide

C22H26N4O3S — CID 25066830

IUPAC3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide
SMILESCC(=O)c1sc(N2CCOC[C@@H]2Cc2c[nH]c3ccc(C(=O)N(C)C)cc23)nc1C
InChIInChI=1S/C22H26N4O3S/c1-13-20(14(2)27)30-22(24-13)26-7-8-29-12-17(26)9-16-11-23-19-6-5-15(10-18(16)19)21(28)25(3)4/h5-6,10-11,17,23H,7-9,12H2,1-4H3/t17-/m0/s1
InChIKeyDBZQILGAWRAOTG-KRWDZBQOSA-N
MW426.54 g/mol
LogP3.29
Rot. Bonds5

About 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide

3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide (PubChem CID 25066830) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide
PubChem CID25066830
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide
SMILESCC(=O)c1sc(N2CCOC[C@@H]2Cc2c[nH]c3ccc(C(=O)N(C)C)cc23)nc1C
InChIInChI=1S/C22H26N4O3S/c1-13-20(14(2)27)30-22(24-13)26-7-8-29-12-17(26)9-16-11-23-19-6-5-15(10-18(16)19)21(28)25(3)4/h5-6,10-11,17,23H,7-9,12H2,1-4H3/t17-/m0/s1
InChIKeyDBZQILGAWRAOTG-KRWDZBQOSA-N
XLogP3.29
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide?
The IUPAC name of 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide (CID 25066830) is 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide?
The canonical SMILES for 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide is CC(=O)c1sc(N2CCOC[C@@H]2Cc2c[nH]c3ccc(C(=O)N(C)C)cc23)nc1C.
What is the InChIKey of 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide?
The InChIKey is DBZQILGAWRAOTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-13-20(14(2)27)30-22(24-13)26-7-8-29-12-17(26)9-16-11-23-19-6-5-15(10-18(16)19)21(28)25(3)4/h5-6,10-11,17,23H,7-9,12H2,1-4H3/t17-/m0/s1.
What are the key properties of 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide?
3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-N,N-dimethyl-1H-indole-5-carboxamide is sourced from PubChem (CID 25066830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).