2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

C21H31N5O2S — CID 78898457

IUPAC2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1
InChIInChI=1S/C21H31N5O2S/c1-5-24(6-2)19(27)15-23-9-7-10-25(12-11-23)20(28)18-14-16(3)26(17(18)4)21-22-8-13-29-21/h8,13-14H,5-7,9-12,15H2,1-4H3
InChIKeyMNSNQBSZLNDEFU-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.57
Rot. Bonds6

About 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 78898457) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID78898457
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1
InChIInChI=1S/C21H31N5O2S/c1-5-24(6-2)19(27)15-23-9-7-10-25(12-11-23)20(28)18-14-16(3)26(17(18)4)21-22-8-13-29-21/h8,13-14H,5-7,9-12,15H2,1-4H3
InChIKeyMNSNQBSZLNDEFU-UHFFFAOYSA-N
XLogP2.57
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 78898457) is 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1.
What is the InChIKey of 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is MNSNQBSZLNDEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-5-24(6-2)19(27)15-23-9-7-10-25(12-11-23)20(28)18-14-16(3)26(17(18)4)21-22-8-13-29-21/h8,13-14H,5-7,9-12,15H2,1-4H3.
What are the key properties of 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 417.58 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 78898457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).