3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide

C22H26N4O3S — CID 167947490

IUPAC3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)cc1-n1c(C)ccc1C
InChIInChI=1S/C22H26N4O3S/c1-15-4-5-16(2)26(15)19-12-17(6-7-20(19)28-3)21(27)24-22-23-18(14-30-22)13-25-8-10-29-11-9-25/h4-7,12,14H,8-11,13H2,1-3H3,(H,23,24,27)
InChIKeyKZZWNTCXTRTCDX-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.64
Rot. Bonds6

About 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide

3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 167947490) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID167947490
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)cc1-n1c(C)ccc1C
InChIInChI=1S/C22H26N4O3S/c1-15-4-5-16(2)26(15)19-12-17(6-7-20(19)28-3)21(27)24-22-23-18(14-30-22)13-25-8-10-29-11-9-25/h4-7,12,14H,8-11,13H2,1-3H3,(H,23,24,27)
InChIKeyKZZWNTCXTRTCDX-UHFFFAOYSA-N
XLogP3.64
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30547700
6-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 29324984
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30547931
4-amino-5-chloro-2-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide;dihydrochloride
CID 119830565
2,5-dimethyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 29324595
4-methoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182781
2-hydroxy-5-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 46525048
N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-fluoro-4-methoxybenzamide
CID 25496621
4-[ethyl(propan-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 86867616
N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-4-pyrazol-1-ylbenzamide
CID 30547847
2-ethoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30547705
3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 30190739

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (CID 167947490) is 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)cc1-n1c(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is KZZWNTCXTRTCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-4-5-16(2)26(15)19-12-17(6-7-20(19)28-3)21(27)24-22-23-18(14-30-22)13-25-8-10-29-11-9-25/h4-7,12,14H,8-11,13H2,1-3H3,(H,23,24,27).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 426.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 167947490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).