N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

C20H23ClN4O2S — CID 170721642

IUPACN-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2[nH]c(C(=O)Nc3ccccc3Cl)c(CN3CCOC(C)(C)C3)c2s1
InChIInChI=1S/C20H23ClN4O2S/c1-12-22-18-17(28-12)13(10-25-8-9-27-20(2,3)11-25)16(24-18)19(26)23-15-7-5-4-6-14(15)21/h4-7,24H,8-11H2,1-3H3,(H,23,26)
InChIKeyYQLSDBYUJYQBKP-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.45
Rot. Bonds4

About N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 170721642) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID170721642
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2[nH]c(C(=O)Nc3ccccc3Cl)c(CN3CCOC(C)(C)C3)c2s1
InChIInChI=1S/C20H23ClN4O2S/c1-12-22-18-17(28-12)13(10-25-8-9-27-20(2,3)11-25)16(24-18)19(26)23-15-7-5-4-6-14(15)21/h4-7,24H,8-11H2,1-3H3,(H,23,26)
InChIKeyYQLSDBYUJYQBKP-UHFFFAOYSA-N
XLogP4.45
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (CID 170721642) is N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is Cc1nc2[nH]c(C(=O)Nc3ccccc3Cl)c(CN3CCOC(C)(C)C3)c2s1.
What is the InChIKey of N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is YQLSDBYUJYQBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-12-22-18-17(28-12)13(10-25-8-9-27-20(2,3)11-25)16(24-18)19(26)23-15-7-5-4-6-14(15)21/h4-7,24H,8-11H2,1-3H3,(H,23,26).
What are the key properties of N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-6-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 170721642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).